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 2e4u_1_B DATA FIRST_RESID 28 DATA SEQUENCE FMRREIKIEG DLVLGGLFPI NEKGTGTEEc GRINEDRGIQ RLEAMLFAID DATA SEQUENCE EINKDNYLLP GVKLGVHILD TcSRDTYALE QSLEFVRASL XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IPLLIAGVIG GSYSSVSIQV ANLLRLFQIP QISYASTSAK DATA SEQUENCE LSDKSRYDYF ARTVPPDFYQ AKAMAEILRF FNWTYVSTVA SEGDYGETGI DATA SEQUENCE EAFEQEARLR NIcIATAEKV GRSNIRKSYD SVIRELLQKP NARVVVLFMR DATA SEQUENCE SDDSRELIAA ANRVNASFTW VASDGWGAQE SIVKGSEHVA YGAITLELAS DATA SEQUENCE HPVRQFDRYF QSLNPYNNHR NPWFRDFWEQ KFQcSLQXXX XXXQVcDKHL DATA SEQUENCE AIDSSNYEQE SKIMFVVNAV YAMAHALHKM QRTLcPQTTK LcDAMKILDG DATA SEQUENCE KKLYKEYLLK IQFTAPFNPN KGADSIVKFD TFGDGMGRYN VFNLQQTGGK DATA SEQUENCE YSYLKVGHWA ETLSLDVDSI HWSRNSVPTS QcSDPcAPNE MKNMQPGDVc DATA SEQUENCE cWIcIPcEPY EYLVDEFTcM DcGPGQWPTA DLSGcYNLPE 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.819 175.800 0.031 0.000 0.967 28 F CA 0.000 58.018 58.000 0.030 0.000 1.383 28 F CB 0.000 39.013 39.000 0.021 0.000 1.145 29 M N 1.756 121.370 119.600 0.022 0.000 2.190 29 M HA 0.524 5.178 4.480 0.290 0.000 0.312 29 M C -0.722 175.589 176.300 0.018 0.000 0.990 29 M CA -0.367 54.890 55.300 -0.072 0.000 0.927 29 M CB 2.029 34.611 32.600 -0.029 0.000 1.571 29 M HN 0.078 nan 8.290 nan 0.000 0.427 30 R N 3.419 123.922 120.500 0.005 0.000 2.275 30 R HA 0.503 5.017 4.340 0.290 0.000 0.326 30 R C -0.842 175.502 176.300 0.073 0.000 0.973 30 R CA -0.460 55.696 56.100 0.094 0.000 0.854 30 R CB 1.032 31.386 30.300 0.089 0.000 1.156 30 R HN 0.923 nan 8.270 nan 0.000 0.487 31 R N 2.236 122.792 120.500 0.094 0.000 2.679 31 R HA 0.121 4.635 4.340 0.290 0.000 0.269 31 R C -0.310 176.042 176.300 0.087 0.000 1.076 31 R CA 0.161 56.212 56.100 -0.081 0.000 1.160 31 R CB 0.721 30.726 30.300 -0.492 0.000 1.054 31 R HN 0.720 nan 8.270 nan 0.000 0.507 32 E N 0.405 120.548 120.200 -0.096 0.000 2.392 32 E HA 0.268 4.792 4.350 0.290 0.000 0.281 32 E C -1.356 175.302 176.600 0.097 0.000 1.088 32 E CA -0.761 55.766 56.400 0.212 0.000 0.850 32 E CB 0.800 30.678 29.700 0.297 0.000 1.267 32 E HN 0.321 nan 8.360 nan 0.000 0.438 33 I N 1.201 121.947 120.570 0.293 0.000 2.339 33 I HA 0.370 4.714 4.170 0.290 0.000 0.290 33 I C -0.554 175.678 176.117 0.191 0.000 0.994 33 I CA -0.754 60.668 61.300 0.203 0.000 1.191 33 I CB 1.405 39.573 38.000 0.281 0.000 1.343 33 I HN 0.327 nan 8.210 nan 0.000 0.458 34 K N 7.348 127.782 120.400 0.057 0.000 2.559 34 K HA 0.553 5.047 4.320 0.290 0.000 0.249 34 K C -1.310 175.282 176.600 -0.013 0.000 0.958 34 K CA -0.619 55.645 56.287 -0.038 0.000 0.901 34 K CB 1.732 34.143 32.500 -0.150 0.000 1.124 34 K HN 0.381 nan 8.250 nan 0.000 0.437 35 I N 3.143 123.720 120.570 0.012 0.000 2.418 35 I HA 0.232 4.577 4.170 0.290 0.000 0.287 35 I C 0.462 176.580 176.117 0.002 0.000 1.008 35 I CA -0.734 60.573 61.300 0.012 0.000 1.104 35 I CB 1.504 39.524 38.000 0.033 0.000 1.264 35 I HN 0.531 nan 8.210 nan 0.000 0.438 36 E N 3.744 123.938 120.200 -0.010 0.000 2.392 36 E HA 0.609 5.133 4.350 0.290 0.000 0.259 36 E C 0.288 176.884 176.600 -0.006 0.000 1.108 36 E CA -0.313 56.080 56.400 -0.012 0.000 0.916 36 E CB 1.480 31.170 29.700 -0.017 0.000 0.989 36 E HN 0.840 nan 8.360 nan 0.000 0.432 37 G N 0.514 109.310 108.800 -0.007 0.000 2.506 37 G HA2 0.032 4.167 3.960 0.290 0.000 0.292 37 G HA3 0.032 4.167 3.960 0.290 0.000 0.292 37 G C -0.372 174.523 174.900 -0.009 0.000 1.425 37 G CA -0.571 44.523 45.100 -0.009 0.000 0.788 37 G HN 0.412 nan 8.290 nan 0.000 0.490 38 D N -1.132 119.260 120.400 -0.012 0.000 2.178 38 D HA -0.003 4.811 4.640 0.290 0.000 0.202 38 D C 0.346 176.640 176.300 -0.010 0.000 0.974 38 D CA 1.223 55.216 54.000 -0.011 0.000 0.841 38 D CB 0.333 41.124 40.800 -0.014 0.000 0.953 38 D HN -0.013 nan 8.370 nan 0.000 0.478 39 L N 0.371 121.586 121.223 -0.013 0.000 2.431 39 L HA 0.308 4.823 4.340 0.290 0.000 0.266 39 L C -0.760 176.103 176.870 -0.012 0.000 0.978 39 L CA -0.939 53.893 54.840 -0.013 0.000 0.822 39 L CB 2.511 44.558 42.059 -0.019 0.000 1.310 39 L HN -0.350 nan 8.230 nan 0.000 0.409 40 V N 4.477 124.387 119.914 -0.007 0.000 2.513 40 V HA 0.539 4.833 4.120 0.290 0.000 0.299 40 V C -0.216 175.865 176.094 -0.020 0.000 1.035 40 V CA -0.707 61.594 62.300 0.003 0.000 0.889 40 V CB 1.975 33.817 31.823 0.032 0.000 0.988 40 V HN 0.474 nan 8.190 nan 0.000 0.440 41 L N 3.774 124.987 121.223 -0.018 0.000 2.307 41 L HA 0.670 5.184 4.340 0.290 0.000 0.284 41 L C 0.851 177.679 176.870 -0.071 0.000 1.023 41 L CA -0.363 54.440 54.840 -0.062 0.000 0.810 41 L CB 1.653 43.689 42.059 -0.039 0.000 1.231 41 L HN 0.795 nan 8.230 nan 0.000 0.423 42 G N 1.367 110.003 108.800 -0.274 0.000 2.476 42 G HA2 0.578 4.712 3.960 0.290 0.000 0.269 42 G HA3 0.578 4.712 3.960 0.290 0.000 0.269 42 G C -0.285 174.495 174.900 -0.201 0.000 1.195 42 G CA -0.200 44.612 45.100 -0.479 0.000 0.843 42 G HN 0.738 nan 8.290 nan 0.000 0.545 43 G N -0.733 108.110 108.800 0.070 0.000 2.620 43 G HA2 0.602 4.737 3.960 0.290 0.000 0.301 43 G HA3 0.602 4.737 3.960 0.290 0.000 0.301 43 G C -1.335 173.678 174.900 0.187 0.000 1.347 43 G CA -0.686 44.510 45.100 0.160 0.000 0.971 43 G HN 0.645 nan 8.290 nan 0.000 0.488 44 L N 0.857 121.982 121.223 -0.163 0.000 2.476 44 L HA 0.608 5.122 4.340 0.290 0.000 0.269 44 L C -1.426 175.184 176.870 -0.434 0.000 0.965 44 L CA -0.513 54.273 54.840 -0.090 0.000 0.845 44 L CB 1.971 44.034 42.059 0.006 0.000 1.259 44 L HN 0.444 nan 8.230 nan 0.000 0.403 45 F N 2.938 122.967 119.950 0.131 0.000 2.601 45 F HA 0.438 5.139 4.527 0.290 0.000 0.309 45 F C -2.142 173.673 175.800 0.025 0.000 1.089 45 F CA -1.819 56.246 58.000 0.109 0.000 0.940 45 F CB 2.147 41.155 39.000 0.014 0.000 1.273 45 F HN 0.237 nan 8.300 nan 0.000 0.450 46 P HA 0.095 nan 4.420 nan 0.000 0.226 46 P C 0.897 178.224 177.300 0.044 0.000 1.783 46 P CA 0.141 63.327 63.100 0.143 0.000 0.980 46 P CB -0.210 31.630 31.700 0.233 0.000 1.967 47 I N -0.533 119.992 120.570 -0.075 0.000 2.194 47 I HA -0.166 4.178 4.170 0.290 0.000 0.246 47 I C 1.143 177.173 176.117 -0.145 0.000 1.093 47 I CA 1.354 62.515 61.300 -0.231 0.000 1.355 47 I CB -1.062 36.515 38.000 -0.704 0.000 1.046 47 I HN 0.266 nan 8.210 nan 0.000 0.413 48 N N 0.833 119.457 118.700 -0.128 0.000 2.384 48 N HA 0.213 5.127 4.740 0.290 0.000 0.301 48 N C -0.130 175.356 175.510 -0.040 0.000 1.133 48 N CA -0.449 52.563 53.050 -0.064 0.000 0.853 48 N CB 2.104 40.550 38.487 -0.068 0.000 1.241 48 N HN 0.020 nan 8.380 nan 0.000 0.502 49 E N 0.751 120.934 120.200 -0.028 0.000 2.369 49 E HA 0.067 4.592 4.350 0.290 0.000 0.255 49 E C -0.186 176.371 176.600 -0.072 0.000 1.172 49 E CA -0.312 56.072 56.400 -0.028 0.000 0.932 49 E CB 0.701 30.385 29.700 -0.027 0.000 1.040 49 E HN 0.284 nan 8.360 nan 0.000 0.454 50 K N 0.414 120.760 120.400 -0.090 0.000 2.436 50 K HA 0.159 4.653 4.320 0.290 0.000 0.275 50 K C -0.026 176.517 176.600 -0.095 0.000 0.999 50 K CA 0.202 56.420 56.287 -0.116 0.000 0.980 50 K CB 0.290 32.715 32.500 -0.124 0.000 0.919 50 K HN 0.574 nan 8.250 nan 0.000 0.484 51 G N 1.653 110.392 108.800 -0.102 0.000 2.467 51 G HA2 0.167 4.301 3.960 0.290 0.000 0.257 51 G HA3 0.167 4.301 3.960 0.290 0.000 0.257 51 G C -0.501 174.367 174.900 -0.054 0.000 1.227 51 G CA -0.566 44.490 45.100 -0.073 0.000 0.835 51 G HN 0.693 nan 8.290 nan 0.000 0.556 52 T N -0.511 114.019 114.554 -0.040 0.000 2.767 52 T HA 0.612 5.136 4.350 0.290 0.000 0.288 52 T C 1.176 175.864 174.700 -0.020 0.000 0.963 52 T CA 0.519 62.600 62.100 -0.032 0.000 1.019 52 T CB 1.199 70.047 68.868 -0.033 0.000 0.923 52 T HN 2.170 nan 8.240 nan 0.000 0.468 53 G N 3.683 112.475 108.800 -0.014 0.000 2.559 53 G HA2 -0.388 3.746 3.960 0.290 0.000 0.282 53 G HA3 -0.388 3.746 3.960 0.290 0.000 0.282 53 G C 1.142 176.040 174.900 -0.003 0.000 1.177 53 G CA 1.163 46.259 45.100 -0.006 0.000 0.960 53 G HN 1.729 nan 8.290 nan 0.000 0.540 54 T N 0.476 115.031 114.554 0.002 0.000 3.014 54 T HA 0.269 4.793 4.350 0.290 0.000 0.263 54 T C 1.064 175.770 174.700 0.010 0.000 1.078 54 T CA 1.497 63.602 62.100 0.009 0.000 1.135 54 T CB -0.322 68.554 68.868 0.012 0.000 0.895 54 T HN 1.121 nan 8.240 nan 0.000 0.480 55 E N 1.296 121.497 120.200 0.002 0.000 2.354 55 E HA 0.209 4.733 4.350 0.290 0.000 0.269 55 E C 0.212 176.799 176.600 -0.022 0.000 1.036 55 E CA -0.481 55.919 56.400 -0.001 0.000 0.876 55 E CB 0.991 30.689 29.700 -0.004 0.000 1.009 55 E HN 0.386 nan 8.360 nan 0.000 0.416 56 E N 1.353 121.533 120.200 -0.033 0.000 2.170 56 E HA 0.032 4.556 4.350 0.290 0.000 0.191 56 E C -0.145 176.326 176.600 -0.216 0.000 0.981 56 E CA 0.401 56.740 56.400 -0.102 0.000 0.830 56 E CB 0.315 29.974 29.700 -0.069 0.000 0.775 56 E HN 0.484 nan 8.360 nan 0.000 0.470 57 c N -0.231 118.269 118.600 -0.168 0.000 2.707 57 c HA 0.717 5.461 4.570 0.290 0.000 0.313 57 c C 0.888 174.935 174.090 -0.072 0.000 1.209 57 c CA -0.940 55.291 56.329 -0.163 0.000 1.635 57 c CB 1.264 43.672 42.510 -0.171 0.000 2.206 57 c HN 0.422 nan 8.230 nan 0.000 0.485 58 G N 1.018 109.783 108.800 -0.058 0.000 3.407 58 G HA2 0.489 4.623 3.960 0.290 0.000 0.187 58 G HA3 0.489 4.623 3.960 0.290 0.000 0.187 58 G C -0.401 174.495 174.900 -0.006 0.000 1.262 58 G CA -0.586 44.496 45.100 -0.030 0.000 0.808 58 G HN 0.741 nan 8.290 nan 0.000 0.687 59 R N -0.403 120.092 120.500 -0.009 0.000 2.707 59 R HA 0.274 4.788 4.340 0.290 0.000 0.270 59 R C -0.082 176.231 176.300 0.021 0.000 1.083 59 R CA -0.531 55.573 56.100 0.006 0.000 1.182 59 R CB 0.544 30.837 30.300 -0.011 0.000 1.084 59 R HN 0.168 nan 8.270 nan 0.000 0.528 60 I N 2.009 122.608 120.570 0.049 0.000 2.634 60 I HA -0.067 4.278 4.170 0.290 0.000 0.284 60 I C 0.446 176.602 176.117 0.066 0.000 1.124 60 I CA -0.026 61.323 61.300 0.081 0.000 1.417 60 I CB 0.369 38.467 38.000 0.163 0.000 1.396 60 I HN 0.513 nan 8.210 nan 0.000 0.571 61 N N 5.892 124.625 118.700 0.055 0.000 2.558 61 N HA 0.105 5.019 4.740 0.290 0.000 0.233 61 N C 0.890 176.451 175.510 0.085 0.000 1.038 61 N CA -0.129 52.951 53.050 0.049 0.000 0.934 61 N CB 0.595 39.103 38.487 0.035 0.000 1.175 61 N HN 0.446 nan 8.380 nan 0.000 0.512 62 E N 1.820 122.101 120.200 0.135 0.000 2.023 62 E HA -0.197 4.327 4.350 0.290 0.000 0.196 62 E C 0.169 176.869 176.600 0.167 0.000 1.003 62 E CA 1.654 58.208 56.400 0.256 0.000 0.809 62 E CB 0.192 30.052 29.700 0.266 0.000 0.755 62 E HN 0.585 nan 8.360 nan 0.000 0.449 63 D N -0.174 120.284 120.400 0.097 0.000 2.144 63 D HA -0.008 4.806 4.640 0.290 0.000 0.207 63 D C 1.706 177.995 176.300 -0.020 0.000 0.970 63 D CA 0.804 54.829 54.000 0.042 0.000 0.853 63 D CB -0.003 40.816 40.800 0.031 0.000 1.007 63 D HN -0.037 nan 8.370 nan 0.000 0.469 64 R N 0.015 120.507 120.500 -0.014 0.000 2.313 64 R HA 0.236 4.750 4.340 0.290 0.000 0.199 64 R C 1.426 177.731 176.300 0.009 0.000 0.958 64 R CA 0.408 56.497 56.100 -0.017 0.000 1.047 64 R CB 0.490 30.771 30.300 -0.033 0.000 0.955 64 R HN 0.149 nan 8.270 nan 0.000 0.481 65 G N 0.663 109.456 108.800 -0.011 0.000 2.613 65 G HA2 -0.010 4.124 3.960 0.290 0.000 0.218 65 G HA3 -0.010 4.124 3.960 0.290 0.000 0.218 65 G C 1.159 175.986 174.900 -0.123 0.000 1.508 65 G CA -0.297 44.788 45.100 -0.025 0.000 0.788 65 G HN -0.067 nan 8.290 nan 0.000 0.603 66 I N 1.322 121.824 120.570 -0.115 0.000 2.163 66 I HA -0.172 4.172 4.170 0.290 0.000 0.243 66 I C 2.828 178.830 176.117 -0.191 0.000 1.085 66 I CA 1.377 62.574 61.300 -0.172 0.000 1.347 66 I CB -1.072 36.696 38.000 -0.388 0.000 1.044 66 I HN 0.312 nan 8.210 nan 0.000 0.408 67 Q N 0.128 119.786 119.800 -0.237 0.000 2.061 67 Q HA -0.211 4.303 4.340 0.290 0.000 0.204 67 Q C 2.401 178.210 176.000 -0.319 0.000 0.984 67 Q CA 1.608 57.181 55.803 -0.383 0.000 0.846 67 Q CB -0.079 28.454 28.738 -0.342 0.000 0.902 67 Q HN 0.472 nan 8.270 nan 0.000 0.421 68 R N 0.261 120.562 120.500 -0.331 0.000 2.120 68 R HA -0.096 4.418 4.340 0.290 0.000 0.234 68 R C 2.394 178.200 176.300 -0.824 0.000 1.123 68 R CA 0.783 56.617 56.100 -0.444 0.000 0.975 68 R CB -0.339 29.818 30.300 -0.238 0.000 0.866 68 R HN 0.305 nan 8.270 nan 0.000 0.446 69 L N 1.185 121.858 121.223 -0.917 0.000 1.994 69 L HA -0.170 4.344 4.340 0.290 0.000 0.208 69 L C 1.877 178.486 176.870 -0.435 0.000 1.071 69 L CA 1.625 55.825 54.840 -1.066 0.000 0.745 69 L CB -0.148 41.584 42.059 -0.545 0.000 0.892 69 L HN 0.147 nan 8.230 nan 0.000 0.431 70 E N 0.259 120.384 120.200 -0.125 0.000 2.268 70 E HA -0.170 4.354 4.350 0.290 0.000 0.195 70 E C 2.067 178.806 176.600 0.232 0.000 0.995 70 E CA 1.068 57.591 56.400 0.205 0.000 0.836 70 E CB -0.130 29.868 29.700 0.497 0.000 0.763 70 E HN 0.655 nan 8.360 nan 0.000 0.491 71 A N 0.962 123.736 122.820 -0.077 0.000 2.014 71 A HA -0.092 4.402 4.320 0.290 0.000 0.218 71 A C 2.153 179.697 177.584 -0.067 0.000 1.163 71 A CA 1.193 53.048 52.037 -0.303 0.000 0.652 71 A CB -0.370 18.164 19.000 -0.776 0.000 0.808 71 A HN 0.237 nan 8.150 nan 0.000 0.449 72 M N -1.168 118.376 119.600 -0.093 0.000 2.156 72 M HA -0.024 4.630 4.480 0.290 0.000 0.264 72 M C 1.586 177.904 176.300 0.030 0.000 1.067 72 M CA 1.312 56.630 55.300 0.031 0.000 1.131 72 M CB -0.095 32.585 32.600 0.133 0.000 1.368 72 M HN 0.280 nan 8.290 nan 0.000 0.416 73 L N 0.134 121.371 121.223 0.023 0.000 2.083 73 L HA -0.154 4.360 4.340 0.290 0.000 0.209 73 L C 2.257 179.087 176.870 -0.067 0.000 1.083 73 L CA 1.801 56.657 54.840 0.027 0.000 0.752 73 L CB -1.578 40.542 42.059 0.101 0.000 0.899 73 L HN 0.425 nan 8.230 nan 0.000 0.433 74 F N 0.441 120.204 119.950 -0.312 0.000 2.102 74 F HA -0.202 4.499 4.527 0.290 0.000 0.298 74 F C 2.313 177.986 175.800 -0.211 0.000 1.105 74 F CA 1.456 59.129 58.000 -0.545 0.000 1.239 74 F CB -0.478 38.209 39.000 -0.522 0.000 0.991 74 F HN 0.039 nan 8.300 nan 0.000 0.474 75 A N 1.108 123.807 122.820 -0.202 0.000 1.902 75 A HA -0.130 4.364 4.320 0.290 0.000 0.217 75 A C 2.262 179.737 177.584 -0.181 0.000 1.181 75 A CA 1.788 53.762 52.037 -0.106 0.000 0.623 75 A CB -1.064 18.035 19.000 0.166 0.000 0.818 75 A HN 0.435 nan 8.150 nan 0.000 0.443 76 I N 0.512 120.998 120.570 -0.140 0.000 2.226 76 I HA -0.211 4.133 4.170 0.290 0.000 0.245 76 I C 1.869 177.901 176.117 -0.142 0.000 1.100 76 I CA 1.676 62.897 61.300 -0.133 0.000 1.374 76 I CB -1.501 36.464 38.000 -0.059 0.000 1.057 76 I HN 0.292 nan 8.210 nan 0.000 0.413 77 D N 0.841 121.147 120.400 -0.156 0.000 2.092 77 D HA -0.175 4.639 4.640 0.290 0.000 0.193 77 D C 2.126 178.344 176.300 -0.137 0.000 0.994 77 D CA 1.097 55.020 54.000 -0.128 0.000 0.828 77 D CB -0.140 40.585 40.800 -0.124 0.000 0.963 77 D HN 0.289 nan 8.370 nan 0.000 0.450 78 E N 0.496 120.558 120.200 -0.229 0.000 2.058 78 E HA -0.129 4.395 4.350 0.290 0.000 0.194 78 E C 2.514 179.097 176.600 -0.029 0.000 0.997 78 E CA 0.410 56.752 56.400 -0.097 0.000 0.801 78 E CB -0.349 29.328 29.700 -0.038 0.000 0.746 78 E HN 0.422 nan 8.360 nan 0.000 0.450 79 I N 1.651 122.144 120.570 -0.129 0.000 2.286 79 I HA -0.237 4.107 4.170 0.290 0.000 0.248 79 I C 1.561 177.605 176.117 -0.122 0.000 1.115 79 I CA 0.804 61.982 61.300 -0.202 0.000 1.392 79 I CB -0.304 37.463 38.000 -0.389 0.000 1.065 79 I HN -0.010 nan 8.210 nan 0.000 0.418 80 N N 1.056 119.698 118.700 -0.098 0.000 2.521 80 N HA -0.061 4.853 4.740 0.290 0.000 0.188 80 N C 1.069 176.558 175.510 -0.036 0.000 1.146 80 N CA 0.813 53.826 53.050 -0.063 0.000 0.893 80 N CB 0.083 38.539 38.487 -0.052 0.000 0.975 80 N HN 0.446 nan 8.380 nan 0.000 0.451 81 K N -0.452 119.935 120.400 -0.022 0.000 2.402 81 K HA 0.093 4.587 4.320 0.290 0.000 0.204 81 K C -0.380 176.236 176.600 0.026 0.000 1.056 81 K CA -0.222 56.069 56.287 0.007 0.000 1.069 81 K CB 0.944 33.459 32.500 0.025 0.000 0.888 81 K HN -0.068 nan 8.250 nan 0.000 0.546 82 D N 1.096 121.505 120.400 0.016 0.000 2.317 82 D HA 0.101 4.915 4.640 0.290 0.000 0.234 82 D C 0.241 176.543 176.300 0.004 0.000 1.112 82 D CA -0.092 53.941 54.000 0.054 0.000 0.840 82 D CB 0.794 41.625 40.800 0.052 0.000 1.078 82 D HN -0.039 nan 8.370 nan 0.000 0.486 83 N N 2.922 121.605 118.700 -0.029 0.000 2.515 83 N HA -0.099 4.815 4.740 0.290 0.000 0.185 83 N C 0.370 175.608 175.510 -0.453 0.000 1.109 83 N CA 0.473 53.367 53.050 -0.261 0.000 0.903 83 N CB 0.283 38.536 38.487 -0.389 0.000 0.969 83 N HN 0.553 nan 8.380 nan 0.000 0.450 84 Y N -0.157 120.132 120.300 -0.017 0.000 2.467 84 Y HA 0.322 5.046 4.550 0.290 0.000 0.250 84 Y C 0.219 176.025 175.900 -0.157 0.000 1.155 84 Y CA -0.437 57.648 58.100 -0.024 0.000 1.249 84 Y CB 0.641 39.094 38.460 -0.013 0.000 1.146 84 Y HN -0.098 nan 8.280 nan 0.000 0.524 85 L N 0.346 121.504 121.223 -0.108 0.000 2.406 85 L HA 0.489 5.004 4.340 0.290 0.000 0.270 85 L C -0.483 176.303 176.870 -0.142 0.000 0.982 85 L CA -1.044 53.559 54.840 -0.395 0.000 0.843 85 L CB 1.101 42.922 42.059 -0.396 0.000 1.225 85 L HN 0.058 nan 8.230 nan 0.000 0.412 86 L N 5.045 126.359 121.223 0.152 0.000 3.717 86 L HA -0.119 4.396 4.340 0.290 0.000 0.414 86 L C -2.110 174.780 176.870 0.034 0.000 1.228 86 L CA 0.684 55.603 54.840 0.131 0.000 0.918 86 L CB -1.828 40.229 42.059 -0.002 0.000 1.865 86 L HN 0.575 nan 8.230 nan 0.000 0.922 87 P HA 0.346 nan 4.420 nan 0.000 0.275 87 P C 1.192 178.481 177.300 -0.018 0.000 1.227 87 P CA 1.168 64.254 63.100 -0.025 0.000 0.781 87 P CB 1.287 32.951 31.700 -0.060 0.000 0.906 88 G N 1.297 110.080 108.800 -0.028 0.000 2.205 88 G HA2 -0.195 3.940 3.960 0.290 0.000 0.261 88 G HA3 -0.195 3.940 3.960 0.290 0.000 0.261 88 G C -0.168 174.720 174.900 -0.021 0.000 0.980 88 G CA 0.066 45.151 45.100 -0.025 0.000 0.632 88 G HN 0.573 nan 8.290 nan 0.000 0.533 89 V N 1.563 121.465 119.914 -0.019 0.000 2.419 89 V HA 0.432 4.726 4.120 0.290 0.000 0.287 89 V C 0.341 176.420 176.094 -0.026 0.000 1.017 89 V CA -0.934 61.354 62.300 -0.020 0.000 0.844 89 V CB 1.633 33.447 31.823 -0.015 0.000 1.011 89 V HN 0.361 nan 8.190 nan 0.000 0.429 90 K N 4.993 125.378 120.400 -0.026 0.000 2.322 90 K HA 0.478 4.972 4.320 0.290 0.000 0.283 90 K C -0.734 175.847 176.600 -0.031 0.000 1.042 90 K CA -0.427 55.842 56.287 -0.029 0.000 0.958 90 K CB 0.709 33.195 32.500 -0.022 0.000 0.984 90 K HN 0.569 nan 8.250 nan 0.000 0.473 91 L N 3.675 124.873 121.223 -0.042 0.000 2.292 91 L HA 0.338 4.853 4.340 0.290 0.000 0.284 91 L C 0.793 177.649 176.870 -0.023 0.000 1.065 91 L CA -0.457 54.359 54.840 -0.040 0.000 0.806 91 L CB 1.482 43.502 42.059 -0.066 0.000 1.175 91 L HN 0.830 nan 8.230 nan 0.000 0.431 92 G N 2.214 111.009 108.800 -0.008 0.000 2.705 92 G HA2 0.738 4.872 3.960 0.290 0.000 0.299 92 G HA3 0.738 4.872 3.960 0.290 0.000 0.299 92 G C -0.873 174.046 174.900 0.032 0.000 1.315 92 G CA -0.400 44.706 45.100 0.010 0.000 1.045 92 G HN 0.531 nan 8.290 nan 0.000 0.517 93 V N -3.622 116.331 119.914 0.065 0.000 3.147 93 V HA 0.733 5.027 4.120 0.290 0.000 0.306 93 V C -1.247 174.972 176.094 0.208 0.000 1.209 93 V CA -1.024 61.349 62.300 0.122 0.000 1.023 93 V CB 1.761 33.666 31.823 0.137 0.000 1.059 93 V HN 1.055 nan 8.190 nan 0.000 0.435 94 H N 2.181 121.341 119.070 0.150 0.000 2.974 94 H HA 0.628 5.358 4.556 0.291 0.000 0.285 94 H C -1.325 174.211 175.328 0.347 0.000 1.227 94 H CA -0.720 55.473 56.048 0.241 0.000 1.569 94 H CB 1.075 31.014 29.762 0.293 0.000 1.648 94 H HN 0.747 nan 8.280 nan 0.000 0.521 95 I N 5.928 126.804 120.570 0.510 0.000 2.353 95 I HA 0.256 4.600 4.170 0.290 0.000 0.293 95 I C -0.464 175.953 176.117 0.500 0.000 0.992 95 I CA -0.489 61.102 61.300 0.485 0.000 1.268 95 I CB 1.491 39.775 38.000 0.473 0.000 1.387 95 I HN 0.356 nan 8.210 nan 0.000 0.478 96 L N 4.411 125.876 121.223 0.403 0.000 2.309 96 L HA 0.521 5.035 4.340 0.290 0.000 0.261 96 L C -0.551 176.457 176.870 0.230 0.000 1.021 96 L CA -0.902 54.128 54.840 0.317 0.000 0.823 96 L CB 2.034 44.147 42.059 0.090 0.000 1.366 96 L HN 0.475 nan 8.230 nan 0.000 0.423 97 D N -0.241 120.281 120.400 0.204 0.000 2.210 97 D HA 0.186 5.000 4.640 0.290 0.000 0.249 97 D C 0.618 177.059 176.300 0.235 0.000 1.078 97 D CA -0.102 53.947 54.000 0.082 0.000 0.875 97 D CB 2.046 42.883 40.800 0.061 0.000 1.175 97 D HN 0.684 nan 8.370 nan 0.000 0.440 98 T N -1.081 113.573 114.554 0.166 0.000 3.022 98 T HA 0.026 4.550 4.350 0.290 0.000 0.250 98 T C 1.376 176.157 174.700 0.135 0.000 1.060 98 T CA 0.082 62.320 62.100 0.229 0.000 1.013 98 T CB -0.596 68.367 68.868 0.158 0.000 0.982 98 T HN 0.576 nan 8.240 nan 0.000 0.508 99 c N 1.675 120.256 118.600 -0.030 0.000 4.259 99 c HA -0.192 4.552 4.570 0.290 0.000 0.294 99 c C 1.329 175.352 174.090 -0.112 0.000 1.459 99 c CA 0.339 56.559 56.329 -0.181 0.000 2.016 99 c CB -3.196 38.986 42.510 -0.547 0.000 1.274 99 c HN 0.875 nan 8.230 nan 0.000 0.792 100 S N -1.866 113.828 115.700 -0.010 0.000 3.476 100 S HA -0.225 4.420 4.470 0.290 0.000 0.309 100 S C 0.029 174.496 174.600 -0.221 0.000 1.222 100 S CA 1.736 59.887 58.200 -0.082 0.000 0.922 100 S CB -0.756 62.364 63.200 -0.134 0.000 1.023 100 S HN 0.886 nan 8.310 nan 0.000 0.591 101 R N 0.594 121.047 120.500 -0.079 0.000 2.513 101 R HA 0.296 4.810 4.340 0.290 0.000 0.301 101 R C 0.552 176.869 176.300 0.028 0.000 0.968 101 R CA -0.463 55.603 56.100 -0.056 0.000 0.872 101 R CB 1.133 31.417 30.300 -0.026 0.000 1.177 101 R HN 0.208 nan 8.270 nan 0.000 0.444 102 D N 1.402 121.803 120.400 0.001 0.000 2.116 102 D HA -0.238 4.576 4.640 0.290 0.000 0.193 102 D C 1.488 177.815 176.300 0.045 0.000 0.998 102 D CA 2.380 56.396 54.000 0.027 0.000 0.836 102 D CB -0.589 40.218 40.800 0.011 0.000 0.951 102 D HN 0.597 nan 8.370 nan 0.000 0.449 103 T N -2.439 112.143 114.554 0.046 0.000 2.720 103 T HA -0.279 4.245 4.350 0.290 0.000 0.268 103 T C 2.098 176.837 174.700 0.065 0.000 1.037 103 T CA 1.282 63.410 62.100 0.047 0.000 1.144 103 T CB -1.173 67.723 68.868 0.047 0.000 0.864 103 T HN 0.259 nan 8.240 nan 0.000 0.444 104 Y N 2.305 122.593 120.300 -0.019 0.000 2.200 104 Y HA 0.150 4.874 4.550 0.290 0.000 0.290 104 Y C 2.857 178.743 175.900 -0.023 0.000 1.137 104 Y CA 0.941 59.032 58.100 -0.016 0.000 1.163 104 Y CB -0.840 37.614 38.460 -0.009 0.000 0.988 104 Y HN 0.306 nan 8.280 nan 0.000 0.518 105 A N 0.379 123.284 122.820 0.141 0.000 1.908 105 A HA -0.209 4.286 4.320 0.290 0.000 0.218 105 A C 2.361 179.920 177.584 -0.042 0.000 1.181 105 A CA 1.782 53.855 52.037 0.061 0.000 0.627 105 A CB -1.214 17.837 19.000 0.085 0.000 0.818 105 A HN 0.601 nan 8.150 nan 0.000 0.445 106 L N -0.261 120.945 121.223 -0.028 0.000 1.989 106 L HA -0.204 4.310 4.340 0.290 0.000 0.211 106 L C 2.667 179.467 176.870 -0.116 0.000 1.071 106 L CA 2.016 56.828 54.840 -0.046 0.000 0.749 106 L CB -0.507 41.543 42.059 -0.016 0.000 0.890 106 L HN 0.495 nan 8.230 nan 0.000 0.431 107 E N -0.448 119.656 120.200 -0.160 0.000 2.110 107 E HA -0.251 4.273 4.350 0.290 0.000 0.193 107 E C 2.067 178.490 176.600 -0.296 0.000 0.988 107 E CA 0.965 57.236 56.400 -0.216 0.000 0.804 107 E CB -0.337 29.210 29.700 -0.255 0.000 0.745 107 E HN 0.620 nan 8.360 nan 0.000 0.458 108 Q N 0.708 120.286 119.800 -0.370 0.000 2.079 108 Q HA -0.024 4.490 4.340 0.290 0.000 0.200 108 Q C 2.314 177.994 176.000 -0.532 0.000 0.974 108 Q CA 0.933 56.489 55.803 -0.412 0.000 0.840 108 Q CB -0.305 28.228 28.738 -0.343 0.000 0.898 108 Q HN 0.170 nan 8.270 nan 0.000 0.430 109 S N 1.251 116.689 115.700 -0.436 0.000 2.442 109 S HA -0.092 4.552 4.470 0.290 0.000 0.236 109 S C 1.807 176.160 174.600 -0.412 0.000 1.007 109 S CA 0.374 58.272 58.200 -0.503 0.000 0.965 109 S CB -0.111 63.042 63.200 -0.079 0.000 0.773 109 S HN 0.170 nan 8.310 nan 0.000 0.504 110 L N 1.828 122.868 121.223 -0.305 0.000 2.189 110 L HA -0.084 4.430 4.340 0.290 0.000 0.214 110 L C 2.274 178.984 176.870 -0.267 0.000 1.097 110 L CA 1.551 56.249 54.840 -0.237 0.000 0.764 110 L CB -1.170 40.779 42.059 -0.182 0.000 0.900 110 L HN 0.225 nan 8.230 nan 0.000 0.436 111 E N -0.997 118.978 120.200 -0.375 0.000 2.160 111 E HA -0.218 4.306 4.350 0.290 0.000 0.195 111 E C 2.162 178.655 176.600 -0.177 0.000 0.991 111 E CA 1.364 57.575 56.400 -0.315 0.000 0.810 111 E CB -0.216 29.190 29.700 -0.489 0.000 0.742 111 E HN 0.554 nan 8.360 nan 0.000 0.466 112 F N -0.918 118.943 119.950 -0.147 0.000 2.259 112 F HA -0.116 4.585 4.527 0.290 0.000 0.298 112 F C 2.205 177.898 175.800 -0.178 0.000 1.088 112 F CA 0.518 58.442 58.000 -0.126 0.000 1.358 112 F CB -0.034 38.894 39.000 -0.121 0.000 1.040 112 F HN 0.059 nan 8.300 nan 0.000 0.505 113 V N -1.377 118.454 119.914 -0.137 0.000 2.725 113 V HA -0.011 4.283 4.120 0.290 0.000 0.247 113 V C 1.980 177.865 176.094 -0.348 0.000 1.058 113 V CA 0.802 62.832 62.300 -0.450 0.000 1.080 113 V CB -0.604 30.564 31.823 -1.091 0.000 0.713 113 V HN 0.164 nan 8.190 nan 0.000 0.465 114 R N 1.251 121.621 120.500 -0.217 0.000 2.152 114 R HA 0.070 4.584 4.340 0.290 0.000 0.232 114 R C 2.487 178.751 176.300 -0.060 0.000 1.117 114 R CA 1.380 57.404 56.100 -0.126 0.000 0.981 114 R CB -0.658 29.589 30.300 -0.088 0.000 0.870 114 R HN 0.628 nan 8.270 nan 0.000 0.451 115 A N 1.242 124.047 122.820 -0.026 0.000 1.972 115 A HA -0.142 4.352 4.320 0.290 0.000 0.219 115 A C 1.866 179.456 177.584 0.009 0.000 1.169 115 A CA 1.686 53.736 52.037 0.022 0.000 0.635 115 A CB -0.340 18.711 19.000 0.085 0.000 0.810 115 A HN 0.381 nan 8.150 nan 0.000 0.446 116 S N -1.180 114.512 115.700 -0.012 0.000 2.840 116 S HA 0.481 5.125 4.470 0.290 0.000 0.235 116 S C 0.034 174.649 174.600 0.026 0.000 0.968 116 S CA -0.263 57.945 58.200 0.014 0.000 1.026 116 S CB -0.644 62.574 63.200 0.029 0.000 0.788 116 S HN 0.132 nan 8.310 nan 0.000 0.487 139 P HA 0.459 nan 4.420 nan 0.000 0.286 139 P C -0.714 176.596 177.300 0.017 0.000 1.269 139 P CA 0.046 63.154 63.100 0.012 0.000 0.787 139 P CB 1.359 33.073 31.700 0.023 0.000 0.920 140 L N 3.324 124.569 121.223 0.038 0.000 2.275 140 L HA 0.272 4.786 4.340 0.290 0.000 0.288 140 L C 0.675 177.599 176.870 0.089 0.000 1.046 140 L CA -1.284 53.583 54.840 0.046 0.000 0.805 140 L CB 1.042 43.115 42.059 0.024 0.000 1.193 140 L HN 0.322 nan 8.230 nan 0.000 0.426 141 L N 5.343 126.597 121.223 0.051 0.000 2.462 141 L HA 0.180 4.694 4.340 0.290 0.000 0.272 141 L C -0.220 176.673 176.870 0.039 0.000 1.166 141 L CA 0.458 55.324 54.840 0.044 0.000 0.880 141 L CB 0.110 42.184 42.059 0.025 0.000 1.142 141 L HN 0.287 nan 8.230 nan 0.000 0.473 142 I N 6.321 126.910 120.570 0.032 0.000 2.304 142 I HA 0.213 4.557 4.170 0.290 0.000 0.291 142 I C 1.248 177.339 176.117 -0.044 0.000 1.018 142 I CA -0.077 61.206 61.300 -0.027 0.000 1.260 142 I CB 0.285 38.228 38.000 -0.095 0.000 1.390 142 I HN 0.821 nan 8.210 nan 0.000 0.475 143 A N 5.171 127.962 122.820 -0.048 0.000 1.970 143 A HA 0.434 4.929 4.320 0.290 0.000 0.216 143 A C 1.080 178.629 177.584 -0.058 0.000 1.170 143 A CA 1.079 53.093 52.037 -0.038 0.000 0.645 143 A CB -0.071 18.909 19.000 -0.034 0.000 0.816 143 A HN 0.837 nan 8.150 nan 0.000 0.447 144 G N -2.616 106.118 108.800 -0.109 0.000 2.547 144 G HA2 0.477 4.611 3.960 0.290 0.000 0.291 144 G HA3 0.477 4.611 3.960 0.290 0.000 0.291 144 G C -1.727 173.049 174.900 -0.208 0.000 1.471 144 G CA -0.228 44.794 45.100 -0.130 0.000 0.798 144 G HN 0.378 nan 8.290 nan 0.000 0.504 145 V N 1.523 121.317 119.914 -0.200 0.000 2.495 145 V HA 0.505 4.799 4.120 0.290 0.000 0.298 145 V C -0.410 175.602 176.094 -0.136 0.000 1.031 145 V CA -0.897 61.246 62.300 -0.262 0.000 0.871 145 V CB 1.717 33.363 31.823 -0.294 0.000 0.988 145 V HN 0.605 nan 8.190 nan 0.000 0.432 146 I N 4.422 124.930 120.570 -0.103 0.000 2.307 146 I HA 0.798 5.142 4.170 0.290 0.000 0.289 146 I C 0.647 176.725 176.117 -0.066 0.000 1.021 146 I CA 0.465 61.757 61.300 -0.013 0.000 1.224 146 I CB 0.486 38.541 38.000 0.093 0.000 1.376 146 I HN 0.897 nan 8.210 nan 0.000 0.470 147 G N 3.633 112.361 108.800 -0.119 0.000 2.369 147 G HA2 0.508 4.643 3.960 0.290 0.000 0.293 147 G HA3 0.508 4.643 3.960 0.290 0.000 0.293 147 G C -0.574 174.138 174.900 -0.313 0.000 1.301 147 G CA 0.032 44.951 45.100 -0.301 0.000 0.913 147 G HN 1.064 nan 8.290 nan 0.000 0.540 148 G N -1.625 106.961 108.800 -0.358 0.000 3.225 148 G HA2 0.397 4.531 3.960 0.290 0.000 0.686 148 G HA3 0.397 4.531 3.960 0.290 0.000 0.686 148 G C 0.348 175.008 174.900 -0.400 0.000 1.105 148 G CA 0.518 45.495 45.100 -0.205 0.000 0.831 148 G HN 1.659 nan 8.290 nan 0.000 0.578 149 S N 0.741 116.329 115.700 -0.186 0.000 2.541 149 S HA 0.271 4.915 4.470 0.290 0.000 0.219 149 S C 0.850 175.319 174.600 -0.219 0.000 1.025 149 S CA 0.341 58.416 58.200 -0.208 0.000 0.917 149 S CB -0.060 63.097 63.200 -0.071 0.000 0.859 149 S HN 0.570 nan 8.310 nan 0.000 0.584 150 Y N 2.686 122.935 120.300 -0.086 0.000 2.526 150 Y HA 0.072 4.796 4.550 0.289 0.000 0.330 150 Y C 1.841 177.695 175.900 -0.078 0.000 1.156 150 Y CA -0.084 57.957 58.100 -0.098 0.000 1.419 150 Y CB 0.360 38.780 38.460 -0.067 0.000 1.250 150 Y HN 0.145 nan 8.280 nan 0.000 0.540 151 S N 1.127 116.879 115.700 0.087 0.000 2.387 151 S HA -0.262 4.382 4.470 0.290 0.000 0.230 151 S C 2.196 176.800 174.600 0.007 0.000 1.035 151 S CA 1.650 59.872 58.200 0.037 0.000 1.014 151 S CB -0.421 62.845 63.200 0.111 0.000 0.836 151 S HN 0.883 nan 8.310 nan 0.000 0.466 152 S N 1.732 117.474 115.700 0.071 0.000 2.370 152 S HA -0.124 4.520 4.470 0.290 0.000 0.226 152 S C 2.100 176.706 174.600 0.011 0.000 1.033 152 S CA 1.321 59.538 58.200 0.029 0.000 1.011 152 S CB -0.997 62.223 63.200 0.032 0.000 0.852 152 S HN 0.516 nan 8.310 nan 0.000 0.457 153 V N 0.789 120.728 119.914 0.042 0.000 2.379 153 V HA -0.042 4.252 4.120 0.290 0.000 0.245 153 V C 2.213 178.308 176.094 0.003 0.000 1.044 153 V CA 2.180 64.501 62.300 0.035 0.000 1.036 153 V CB -1.241 30.625 31.823 0.073 0.000 0.664 153 V HN 0.499 nan 8.190 nan 0.000 0.453 154 S N 0.597 116.279 115.700 -0.031 0.000 2.370 154 S HA -0.086 4.558 4.470 0.290 0.000 0.226 154 S C 1.789 176.278 174.600 -0.186 0.000 1.033 154 S CA 2.224 60.381 58.200 -0.072 0.000 1.011 154 S CB -0.517 62.629 63.200 -0.090 0.000 0.852 154 S HN 0.680 nan 8.310 nan 0.000 0.457 155 I N 1.289 121.710 120.570 -0.250 0.000 2.163 155 I HA -0.191 4.153 4.170 0.290 0.000 0.240 155 I C 2.740 178.835 176.117 -0.036 0.000 1.081 155 I CA 1.040 62.163 61.300 -0.295 0.000 1.353 155 I CB -0.336 37.499 38.000 -0.274 0.000 1.054 155 I HN 0.238 nan 8.210 nan 0.000 0.407 156 Q N 0.279 120.078 119.800 -0.003 0.000 2.084 156 Q HA -0.139 4.375 4.340 0.290 0.000 0.202 156 Q C 2.493 178.527 176.000 0.057 0.000 0.978 156 Q CA 1.374 57.201 55.803 0.041 0.000 0.844 156 Q CB -0.544 28.211 28.738 0.028 0.000 0.898 156 Q HN 0.396 nan 8.270 nan 0.000 0.426 157 V N 1.188 121.131 119.914 0.049 0.000 2.407 157 V HA -0.242 4.052 4.120 0.290 0.000 0.248 157 V C 2.365 178.526 176.094 0.112 0.000 1.055 157 V CA 1.693 64.042 62.300 0.080 0.000 1.049 157 V CB -1.013 30.864 31.823 0.091 0.000 0.662 157 V HN 0.321 nan 8.190 nan 0.000 0.455 158 A N 0.262 123.145 122.820 0.106 0.000 1.972 158 A HA -0.208 4.286 4.320 0.290 0.000 0.219 158 A C 2.030 179.729 177.584 0.191 0.000 1.169 158 A CA 1.837 53.980 52.037 0.176 0.000 0.635 158 A CB -0.601 18.485 19.000 0.144 0.000 0.810 158 A HN 0.586 nan 8.150 nan 0.000 0.446 159 N N -0.420 118.382 118.700 0.171 0.000 2.309 159 N HA -0.105 4.810 4.740 0.290 0.000 0.182 159 N C 1.521 177.087 175.510 0.094 0.000 1.018 159 N CA 1.297 54.419 53.050 0.119 0.000 0.876 159 N CB -0.354 38.194 38.487 0.101 0.000 0.972 159 N HN 0.477 nan 8.380 nan 0.000 0.434 160 L N 0.302 121.593 121.223 0.113 0.000 2.084 160 L HA 0.066 4.580 4.340 0.290 0.000 0.202 160 L C 1.773 178.765 176.870 0.202 0.000 1.074 160 L CA 1.064 55.992 54.840 0.147 0.000 0.757 160 L CB -0.716 41.412 42.059 0.114 0.000 0.918 160 L HN -0.073 nan 8.230 nan 0.000 0.444 161 L N 0.553 121.869 121.223 0.155 0.000 2.079 161 L HA -0.191 4.323 4.340 0.290 0.000 0.210 161 L C 2.840 179.714 176.870 0.007 0.000 1.081 161 L CA 2.226 57.142 54.840 0.125 0.000 0.752 161 L CB -1.201 40.923 42.059 0.108 0.000 0.896 161 L HN 0.489 nan 8.230 nan 0.000 0.433 162 R N -1.353 119.135 120.500 -0.021 0.000 2.120 162 R HA -0.157 4.357 4.340 0.290 0.000 0.234 162 R C 1.875 178.014 176.300 -0.269 0.000 1.123 162 R CA 1.077 57.061 56.100 -0.194 0.000 0.975 162 R CB -0.722 29.614 30.300 0.061 0.000 0.866 162 R HN 0.161 nan 8.270 nan 0.000 0.446 163 L N 0.332 121.468 121.223 -0.146 0.000 2.265 163 L HA -0.027 4.487 4.340 0.290 0.000 0.215 163 L C 0.900 177.364 176.870 -0.676 0.000 1.117 163 L CA 1.445 56.064 54.840 -0.368 0.000 0.782 163 L CB -0.520 41.312 42.059 -0.379 0.000 0.914 163 L HN 0.193 nan 8.230 nan 0.000 0.441 164 F N -1.228 118.608 119.950 -0.190 0.000 2.764 164 F HA 0.266 4.967 4.527 0.290 0.000 0.310 164 F C 0.687 176.326 175.800 -0.269 0.000 1.124 164 F CA -0.791 57.108 58.000 -0.167 0.000 1.252 164 F CB -0.505 38.440 39.000 -0.091 0.000 1.010 164 F HN -0.004 nan 8.300 nan 0.000 0.518 165 Q N 1.045 120.571 119.800 -0.456 0.000 2.435 165 Q HA -0.211 4.303 4.340 0.290 0.000 0.312 165 Q C -0.465 175.278 176.000 -0.429 0.000 1.333 165 Q CA 0.569 55.858 55.803 -0.856 0.000 0.883 165 Q CB -1.702 26.883 28.738 -0.255 0.000 1.170 165 Q HN 0.515 nan 8.270 nan 0.000 0.443 166 I N 1.934 122.304 120.570 -0.334 0.000 2.328 166 I HA 0.292 4.636 4.170 0.290 0.000 0.287 166 I C -1.775 174.373 176.117 0.051 0.000 1.012 166 I CA -2.308 58.954 61.300 -0.062 0.000 1.195 166 I CB 1.083 39.067 38.000 -0.026 0.000 1.350 166 I HN -0.082 nan 8.210 nan 0.000 0.464 167 P HA 0.002 nan 4.420 nan 0.000 0.269 167 P C -1.111 176.238 177.300 0.081 0.000 1.209 167 P CA -0.080 63.158 63.100 0.229 0.000 0.776 167 P CB 0.952 32.788 31.700 0.227 0.000 0.876 168 Q N 1.904 121.767 119.800 0.106 0.000 2.315 168 Q HA 0.579 5.093 4.340 0.290 0.000 0.273 168 Q C -1.657 174.289 176.000 -0.090 0.000 1.053 168 Q CA -0.722 55.100 55.803 0.032 0.000 0.817 168 Q CB 1.625 30.458 28.738 0.157 0.000 1.326 168 Q HN 0.366 nan 8.270 nan 0.000 0.423 169 I N 2.147 122.639 120.570 -0.130 0.000 2.468 169 I HA 0.275 4.619 4.170 0.290 0.000 0.285 169 I C -0.443 175.579 176.117 -0.159 0.000 1.039 169 I CA -0.599 60.598 61.300 -0.172 0.000 1.074 169 I CB 2.117 40.139 38.000 0.038 0.000 1.228 169 I HN 0.458 nan 8.210 nan 0.000 0.436 170 S N 4.337 119.857 115.700 -0.300 0.000 2.585 170 S HA 0.382 5.027 4.470 0.290 0.000 0.277 170 S C 0.227 174.731 174.600 -0.161 0.000 1.241 170 S CA -0.376 57.673 58.200 -0.252 0.000 1.041 170 S CB 0.623 63.805 63.200 -0.029 0.000 0.987 170 S HN 0.537 nan 8.310 nan 0.000 0.512 171 Y N 2.066 122.393 120.300 0.044 0.000 2.507 171 Y HA 0.720 5.443 4.550 0.290 0.000 0.254 171 Y C 0.867 176.768 175.900 0.000 0.000 1.171 171 Y CA -0.089 58.059 58.100 0.081 0.000 1.238 171 Y CB -0.332 38.212 38.460 0.141 0.000 1.148 171 Y HN 0.606 nan 8.280 nan 0.000 0.525 172 A N -1.003 121.721 122.820 -0.160 0.000 2.599 172 A HA 0.240 4.734 4.320 0.290 0.000 0.162 172 A C 0.417 177.940 177.584 -0.103 0.000 1.654 172 A CA -0.152 51.834 52.037 -0.084 0.000 1.214 172 A CB -0.508 18.512 19.000 0.032 0.000 1.505 172 A HN 0.077 nan 8.150 nan 0.000 0.481 173 S N 2.269 117.914 115.700 -0.092 0.000 2.466 173 S HA 0.304 4.948 4.470 0.290 0.000 0.286 173 S C 1.231 175.889 174.600 0.098 0.000 1.221 173 S CA 0.724 58.926 58.200 0.004 0.000 1.091 173 S CB 0.561 63.778 63.200 0.028 0.000 0.956 173 S HN 0.630 nan 8.310 nan 0.000 0.501 174 T N -0.577 114.068 114.554 0.152 0.000 3.105 174 T HA 0.163 4.687 4.350 0.290 0.000 0.253 174 T C 0.741 175.573 174.700 0.220 0.000 1.047 174 T CA -0.394 61.837 62.100 0.217 0.000 0.944 174 T CB 0.138 69.180 68.868 0.290 0.000 1.016 174 T HN 0.425 nan 8.240 nan 0.000 0.544 175 S N 0.920 116.722 115.700 0.170 0.000 2.546 175 S HA 0.443 5.087 4.470 0.290 0.000 0.290 175 S C 1.746 176.362 174.600 0.026 0.000 1.290 175 S CA 0.022 58.270 58.200 0.079 0.000 1.069 175 S CB 0.333 63.544 63.200 0.017 0.000 0.846 175 S HN 0.561 nan 8.310 nan 0.000 0.495 176 A N 5.639 128.467 122.820 0.013 0.000 2.019 176 A HA -0.082 4.412 4.320 0.290 0.000 0.219 176 A C 2.118 179.680 177.584 -0.037 0.000 1.164 176 A CA 1.483 53.517 52.037 -0.006 0.000 0.644 176 A CB -0.440 18.548 19.000 -0.020 0.000 0.805 176 A HN 0.952 nan 8.150 nan 0.000 0.449 177 K N -0.391 119.981 120.400 -0.047 0.000 2.063 177 K HA -0.097 4.397 4.320 0.290 0.000 0.208 177 K C 1.502 178.090 176.600 -0.020 0.000 1.048 177 K CA 1.416 57.695 56.287 -0.014 0.000 0.928 177 K CB -0.425 32.062 32.500 -0.021 0.000 0.713 177 K HN 0.490 nan 8.250 nan 0.000 0.442 178 L N 1.056 122.150 121.223 -0.214 0.000 2.551 178 L HA -0.138 4.376 4.340 0.290 0.000 0.230 178 L C 1.678 178.600 176.870 0.087 0.000 1.163 178 L CA 0.586 55.225 54.840 -0.336 0.000 0.826 178 L CB -0.169 41.581 42.059 -0.515 0.000 0.943 178 L HN 0.081 nan 8.230 nan 0.000 0.452 179 S N -1.681 114.084 115.700 0.109 0.000 2.558 179 S HA -0.039 4.605 4.470 0.290 0.000 0.217 179 S C 0.626 175.357 174.600 0.219 0.000 0.975 179 S CA -0.022 58.272 58.200 0.156 0.000 0.912 179 S CB -0.202 62.947 63.200 -0.085 0.000 0.776 179 S HN 0.311 nan 8.310 nan 0.000 0.526 180 D N 2.276 122.814 120.400 0.229 0.000 2.402 180 D HA 0.113 4.927 4.640 0.290 0.000 0.235 180 D C 0.671 177.103 176.300 0.221 0.000 1.226 180 D CA -0.122 54.002 54.000 0.207 0.000 0.918 180 D CB 0.403 41.293 40.800 0.150 0.000 1.043 180 D HN -0.164 nan 8.370 nan 0.000 0.506 181 K N 1.440 121.973 120.400 0.222 0.000 2.574 181 K HA -0.048 4.446 4.320 0.290 0.000 0.193 181 K C 1.459 178.089 176.600 0.049 0.000 1.035 181 K CA 0.224 56.606 56.287 0.157 0.000 0.982 181 K CB -0.196 32.401 32.500 0.161 0.000 0.795 181 K HN 0.401 nan 8.250 nan 0.000 0.491 182 S N -0.770 114.938 115.700 0.013 0.000 2.524 182 S HA 0.129 4.773 4.470 0.290 0.000 0.216 182 S C 1.735 176.260 174.600 -0.126 0.000 0.987 182 S CA -0.176 58.001 58.200 -0.039 0.000 0.909 182 S CB 0.337 63.522 63.200 -0.025 0.000 0.781 182 S HN 0.228 nan 8.310 nan 0.000 0.521 183 R N -0.874 119.480 120.500 -0.243 0.000 2.243 183 R HA 0.286 4.800 4.340 0.290 0.000 0.193 183 R C -0.281 175.602 176.300 -0.696 0.000 0.933 183 R CA 0.350 56.119 56.100 -0.551 0.000 1.105 183 R CB 0.244 30.027 30.300 -0.862 0.000 1.169 183 R HN 0.456 nan 8.270 nan 0.000 0.599 184 Y N 1.965 122.278 120.300 0.020 0.000 2.723 184 Y HA 0.122 4.846 4.550 0.290 0.000 0.374 184 Y C 0.167 176.097 175.900 0.051 0.000 1.062 184 Y CA -0.957 57.165 58.100 0.037 0.000 1.321 184 Y CB 0.256 38.707 38.460 -0.016 0.000 1.405 184 Y HN 0.106 nan 8.280 nan 0.000 0.583 185 D N -1.147 119.275 120.400 0.037 0.000 2.378 185 D HA -0.164 4.650 4.640 0.290 0.000 0.227 185 D C 0.281 176.177 176.300 -0.673 0.000 1.012 185 D CA 0.724 54.627 54.000 -0.161 0.000 0.905 185 D CB -0.193 40.520 40.800 -0.144 0.000 0.895 185 D HN 0.446 nan 8.370 nan 0.000 0.532 186 Y N -0.838 119.211 120.300 -0.419 0.000 2.707 186 Y HA 0.296 5.020 4.550 0.290 0.000 0.249 186 Y C -0.626 175.099 175.900 -0.292 0.000 1.166 186 Y CA -0.997 56.672 58.100 -0.718 0.000 1.184 186 Y CB 0.336 38.634 38.460 -0.270 0.000 1.240 186 Y HN -0.136 nan 8.280 nan 0.000 0.547 187 F N 1.060 120.949 119.950 -0.102 0.000 2.495 187 F HA 0.836 5.537 4.527 0.290 0.000 0.327 187 F C -0.374 175.589 175.800 0.271 0.000 1.103 187 F CA -0.878 57.210 58.000 0.147 0.000 0.949 187 F CB 0.872 39.951 39.000 0.132 0.000 1.142 187 F HN -0.106 nan 8.300 nan 0.000 0.457 188 A N 5.913 128.413 122.820 -0.534 0.000 2.569 188 A HA 0.952 5.446 4.320 0.290 0.000 0.290 188 A C -1.426 175.701 177.584 -0.762 0.000 1.136 188 A CA -0.934 50.828 52.037 -0.458 0.000 0.710 188 A CB 2.068 20.731 19.000 -0.562 0.000 1.303 188 A HN 0.902 nan 8.150 nan 0.000 0.413 189 R N -0.984 119.409 120.500 -0.179 0.000 2.663 189 R HA 0.461 4.975 4.340 0.290 0.000 0.267 189 R C -0.548 175.937 176.300 0.308 0.000 1.038 189 R CA 0.128 56.219 56.100 -0.016 0.000 0.886 189 R CB 0.712 31.009 30.300 -0.005 0.000 1.249 189 R HN 0.823 nan 8.270 nan 0.000 0.463 190 T N -1.595 113.113 114.554 0.257 0.000 3.169 190 T HA 0.189 4.713 4.350 0.290 0.000 0.250 190 T C 0.962 175.721 174.700 0.100 0.000 1.111 190 T CA 0.381 62.624 62.100 0.238 0.000 1.010 190 T CB -0.627 68.452 68.868 0.351 0.000 0.984 190 T HN 0.469 nan 8.240 nan 0.000 0.537 191 V N -2.443 117.452 119.914 -0.032 0.000 3.074 191 V HA 0.844 5.138 4.120 0.290 0.000 0.314 191 V C -3.080 173.016 176.094 0.003 0.000 1.117 191 V CA -3.058 59.111 62.300 -0.219 0.000 1.014 191 V CB 2.351 33.925 31.823 -0.414 0.000 1.057 191 V HN -0.101 nan 8.190 nan 0.000 0.438 192 P HA 0.463 nan 4.420 nan 0.000 0.281 192 P C -2.953 174.521 177.300 0.291 0.000 1.264 192 P CA -2.155 61.058 63.100 0.188 0.000 0.824 192 P CB 0.865 32.658 31.700 0.156 0.000 1.092 193 P HA 0.133 nan 4.420 nan 0.000 0.279 193 P C 0.076 177.606 177.300 0.383 0.000 1.239 193 P CA -0.049 63.241 63.100 0.316 0.000 0.789 193 P CB 0.698 32.534 31.700 0.228 0.000 0.933 194 D N 1.239 121.809 120.400 0.283 0.000 2.403 194 D HA -0.119 4.695 4.640 0.290 0.000 0.227 194 D C 1.324 177.711 176.300 0.145 0.000 0.995 194 D CA 0.649 54.808 54.000 0.265 0.000 0.928 194 D CB -0.551 40.397 40.800 0.246 0.000 0.887 194 D HN 0.383 nan 8.370 nan 0.000 0.529 195 F N 0.588 120.496 119.950 -0.070 0.000 2.154 195 F HA -0.301 4.406 4.527 0.300 0.000 0.301 195 F C 1.600 177.229 175.800 -0.285 0.000 1.087 195 F CA 1.544 59.391 58.000 -0.255 0.000 1.274 195 F CB -0.367 38.364 39.000 -0.448 0.000 1.009 195 F HN -0.022 nan 8.300 nan 0.000 0.485 196 Y N -0.118 120.201 120.300 0.031 0.000 2.269 196 Y HA -0.088 4.635 4.550 0.289 0.000 0.294 196 Y C 2.767 178.366 175.900 -0.501 0.000 1.120 196 Y CA 1.266 59.265 58.100 -0.169 0.000 1.159 196 Y CB -1.107 37.542 38.460 0.316 0.000 1.024 196 Y HN 0.116 nan 8.280 nan 0.000 0.532 197 Q N 0.824 120.484 119.800 -0.234 0.000 2.112 197 Q HA -0.245 4.270 4.340 0.290 0.000 0.206 197 Q C 2.325 178.068 176.000 -0.429 0.000 0.987 197 Q CA 1.766 57.121 55.803 -0.746 0.000 0.858 197 Q CB -0.284 28.238 28.738 -0.360 0.000 0.905 197 Q HN 0.493 nan 8.270 nan 0.000 0.420 198 A N 0.730 123.468 122.820 -0.136 0.000 1.972 198 A HA -0.198 4.296 4.320 0.290 0.000 0.219 198 A C 1.898 179.413 177.584 -0.115 0.000 1.169 198 A CA 1.594 53.648 52.037 0.028 0.000 0.635 198 A CB -0.316 18.703 19.000 0.032 0.000 0.810 198 A HN 0.343 nan 8.150 nan 0.000 0.446 199 K N -0.392 119.790 120.400 -0.363 0.000 2.062 199 K HA 0.016 4.510 4.320 0.290 0.000 0.205 199 K C 2.357 178.672 176.600 -0.475 0.000 1.051 199 K CA 0.962 57.023 56.287 -0.377 0.000 0.941 199 K CB -0.318 31.932 32.500 -0.417 0.000 0.719 199 K HN 0.417 nan 8.250 nan 0.000 0.440 200 A N 1.542 123.797 122.820 -0.941 0.000 1.908 200 A HA -0.197 4.297 4.320 0.290 0.000 0.218 200 A C 2.167 179.556 177.584 -0.325 0.000 1.181 200 A CA 1.667 53.116 52.037 -0.980 0.000 0.627 200 A CB -0.490 17.844 19.000 -1.111 0.000 0.818 200 A HN 0.188 nan 8.150 nan 0.000 0.445 201 M N -0.757 118.717 119.600 -0.210 0.000 2.099 201 M HA -0.102 4.553 4.480 0.290 0.000 0.262 201 M C 2.544 178.976 176.300 0.220 0.000 1.067 201 M CA 1.445 56.749 55.300 0.007 0.000 1.124 201 M CB -0.375 32.208 32.600 -0.029 0.000 1.353 201 M HN 0.456 nan 8.290 nan 0.000 0.410 202 A N 0.078 123.064 122.820 0.278 0.000 1.972 202 A HA -0.162 4.332 4.320 0.290 0.000 0.219 202 A C 1.905 179.587 177.584 0.163 0.000 1.169 202 A CA 1.590 53.791 52.037 0.274 0.000 0.635 202 A CB -0.647 18.366 19.000 0.020 0.000 0.810 202 A HN 0.533 nan 8.150 nan 0.000 0.446 203 E N -0.603 119.657 120.200 0.099 0.000 2.274 203 E HA -0.042 4.482 4.350 0.290 0.000 0.194 203 E C 1.706 178.386 176.600 0.132 0.000 0.996 203 E CA 0.618 57.089 56.400 0.118 0.000 0.840 203 E CB -0.148 29.650 29.700 0.165 0.000 0.772 203 E HN 0.709 nan 8.360 nan 0.000 0.491 204 I N 0.843 121.504 120.570 0.152 0.000 2.286 204 I HA -0.237 4.107 4.170 0.290 0.000 0.245 204 I C 2.230 178.502 176.117 0.257 0.000 1.104 204 I CA 0.764 62.176 61.300 0.187 0.000 1.397 204 I CB -0.070 38.084 38.000 0.257 0.000 1.072 204 I HN 0.123 nan 8.210 nan 0.000 0.417 205 L N 0.205 121.643 121.223 0.357 0.000 2.017 205 L HA -0.213 4.301 4.340 0.290 0.000 0.208 205 L C 2.733 179.722 176.870 0.199 0.000 1.073 205 L CA 1.248 56.360 54.840 0.453 0.000 0.745 205 L CB -0.686 41.705 42.059 0.553 0.000 0.894 205 L HN 0.215 nan 8.230 nan 0.000 0.432 206 R N 0.223 120.817 120.500 0.156 0.000 2.152 206 R HA -0.217 4.297 4.340 0.290 0.000 0.232 206 R C 2.101 178.388 176.300 -0.021 0.000 1.117 206 R CA 1.428 57.572 56.100 0.072 0.000 0.981 206 R CB -0.713 29.631 30.300 0.072 0.000 0.870 206 R HN 0.252 nan 8.270 nan 0.000 0.451 207 F N -0.321 119.497 119.950 -0.220 0.000 2.060 207 F HA -0.033 4.659 4.527 0.275 0.000 0.295 207 F C 1.135 176.599 175.800 -0.560 0.000 1.120 207 F CA 1.490 59.237 58.000 -0.422 0.000 1.205 207 F CB -0.316 38.312 39.000 -0.621 0.000 0.986 207 F HN 0.012 nan 8.300 nan 0.000 0.470 208 F N 1.380 121.059 119.950 -0.451 0.000 2.725 208 F HA 0.121 4.803 4.527 0.260 0.000 0.303 208 F C 0.642 176.036 175.800 -0.676 0.000 1.167 208 F CA 0.104 57.629 58.000 -0.791 0.000 1.403 208 F CB -0.916 37.210 39.000 -1.458 0.000 1.077 208 F HN 0.039 nan 8.300 nan 0.000 0.537 209 N N -0.883 117.657 118.700 -0.266 0.000 2.708 209 N HA -0.210 4.704 4.740 0.290 0.000 0.249 209 N C -1.101 174.497 175.510 0.147 0.000 1.097 209 N CA 0.555 53.569 53.050 -0.059 0.000 0.710 209 N CB -1.348 37.103 38.487 -0.060 0.000 1.032 209 N HN 0.348 nan 8.380 nan 0.000 0.551 210 W N 0.931 122.335 121.300 0.173 0.000 2.351 210 W HA 0.225 4.977 4.660 0.153 0.000 0.421 210 W C 1.242 177.867 176.519 0.176 0.000 1.000 210 W CA -0.343 57.105 57.345 0.171 0.000 1.610 210 W CB -0.791 28.780 29.460 0.185 0.000 1.700 210 W HN -0.046 nan 8.180 nan 0.000 0.351 211 T N 1.005 115.786 114.554 0.378 0.000 3.081 211 T HA -0.082 4.442 4.350 0.290 0.000 0.250 211 T C -0.512 174.398 174.700 0.349 0.000 1.100 211 T CA 0.800 63.081 62.100 0.302 0.000 1.038 211 T CB -0.122 68.896 68.868 0.251 0.000 0.962 211 T HN 0.100 nan 8.240 nan 0.000 0.516 212 Y N 2.664 123.076 120.300 0.186 0.000 2.402 212 Y HA 0.514 5.222 4.550 0.264 0.000 0.325 212 Y C -0.692 175.271 175.900 0.103 0.000 1.009 212 Y CA -1.841 56.333 58.100 0.123 0.000 1.278 212 Y CB 0.832 39.344 38.460 0.087 0.000 1.105 212 Y HN -0.019 nan 8.280 nan 0.000 0.476 213 V N 0.841 120.683 119.914 -0.120 0.000 3.130 213 V HA 0.802 5.096 4.120 0.290 0.000 0.310 213 V C -0.698 175.282 176.094 -0.190 0.000 1.158 213 V CA -0.800 61.430 62.300 -0.117 0.000 1.029 213 V CB 1.931 33.789 31.823 0.058 0.000 1.057 213 V HN 0.529 nan 8.190 nan 0.000 0.436 214 S N 1.096 116.705 115.700 -0.152 0.000 2.593 214 S HA 0.880 5.524 4.470 0.290 0.000 0.297 214 S C -0.111 174.453 174.600 -0.060 0.000 1.112 214 S CA -0.106 58.018 58.200 -0.127 0.000 1.043 214 S CB 1.694 64.804 63.200 -0.150 0.000 1.054 214 S HN 1.360 nan 8.310 nan 0.000 0.516 215 T N -1.081 113.459 114.554 -0.023 0.000 2.893 215 T HA 0.751 5.275 4.350 0.290 0.000 0.291 215 T C -0.887 173.815 174.700 0.004 0.000 1.028 215 T CA -0.866 61.233 62.100 -0.000 0.000 0.995 215 T CB 1.441 70.344 68.868 0.060 0.000 1.051 215 T HN 0.649 nan 8.240 nan 0.000 0.470 216 V N 0.610 120.539 119.914 0.024 0.000 2.567 216 V HA 0.879 5.173 4.120 0.290 0.000 0.298 216 V C -0.709 175.418 176.094 0.055 0.000 1.047 216 V CA -0.400 61.915 62.300 0.025 0.000 0.880 216 V CB 0.783 32.622 31.823 0.026 0.000 1.009 216 V HN 1.541 nan 8.190 nan 0.000 0.429 217 A N 4.399 127.244 122.820 0.041 0.000 2.356 217 A HA 0.908 5.402 4.320 0.290 0.000 0.323 217 A C 0.111 177.728 177.584 0.055 0.000 1.119 217 A CA -0.595 51.484 52.037 0.070 0.000 0.790 217 A CB 1.889 20.904 19.000 0.024 0.000 1.273 217 A HN 1.069 nan 8.150 nan 0.000 0.452 218 S N 0.788 116.556 115.700 0.113 0.000 2.565 218 S HA 0.240 4.884 4.470 0.290 0.000 0.274 218 S C 0.049 174.691 174.600 0.069 0.000 1.309 218 S CA -0.373 57.889 58.200 0.105 0.000 1.043 218 S CB 0.526 63.844 63.200 0.197 0.000 0.939 218 S HN 0.684 nan 8.310 nan 0.000 0.504 219 E N 0.933 121.153 120.200 0.033 0.000 2.392 219 E HA 0.472 4.996 4.350 0.290 0.000 0.264 219 E C 0.587 177.211 176.600 0.041 0.000 1.024 219 E CA 0.068 56.478 56.400 0.016 0.000 0.903 219 E CB 0.604 30.302 29.700 -0.003 0.000 0.963 219 E HN 0.817 nan 8.360 nan 0.000 0.432 220 G N 2.054 110.873 108.800 0.031 0.000 2.347 220 G HA2 -0.147 3.987 3.960 0.290 0.000 0.341 220 G HA3 -0.147 3.987 3.960 0.290 0.000 0.341 220 G C -0.305 174.622 174.900 0.045 0.000 1.287 220 G CA -0.627 44.502 45.100 0.048 0.000 0.984 220 G HN 0.556 nan 8.290 nan 0.000 0.526 221 D N -0.969 119.465 120.400 0.057 0.000 2.317 221 D HA -0.008 4.806 4.640 0.290 0.000 0.211 221 D C 1.487 177.823 176.300 0.059 0.000 0.966 221 D CA 1.250 55.268 54.000 0.030 0.000 0.876 221 D CB 0.408 41.212 40.800 0.007 0.000 0.927 221 D HN 0.335 nan 8.370 nan 0.000 0.519 222 Y N 1.676 121.991 120.300 0.025 0.000 2.163 222 Y HA 0.082 4.809 4.550 0.294 0.000 0.288 222 Y C 2.434 178.367 175.900 0.054 0.000 1.112 222 Y CA 1.763 59.909 58.100 0.076 0.000 1.104 222 Y CB -0.599 37.957 38.460 0.161 0.000 1.016 222 Y HN -0.125 nan 8.280 nan 0.000 0.497 223 G N -0.016 108.804 108.800 0.033 0.000 2.433 223 G HA2 -0.228 3.906 3.960 0.290 0.000 0.216 223 G HA3 -0.228 3.906 3.960 0.290 0.000 0.216 223 G C 1.440 176.209 174.900 -0.219 0.000 1.186 223 G CA 1.075 46.134 45.100 -0.068 0.000 0.779 223 G HN 0.516 nan 8.290 nan 0.000 0.543 224 E N -0.037 120.084 120.200 -0.131 0.000 2.051 224 E HA -0.129 4.395 4.350 0.290 0.000 0.192 224 E C 2.932 179.403 176.600 -0.215 0.000 0.991 224 E CA 1.656 57.972 56.400 -0.140 0.000 0.799 224 E CB -0.316 29.341 29.700 -0.073 0.000 0.748 224 E HN 0.580 nan 8.360 nan 0.000 0.449 225 T N -1.537 112.882 114.554 -0.225 0.000 2.821 225 T HA -0.057 4.467 4.350 0.290 0.000 0.267 225 T C 2.073 176.526 174.700 -0.411 0.000 1.046 225 T CA 1.070 63.029 62.100 -0.234 0.000 1.139 225 T CB -0.542 68.231 68.868 -0.158 0.000 0.871 225 T HN 0.197 nan 8.240 nan 0.000 0.454 226 G N 1.325 109.677 108.800 -0.747 0.000 2.402 226 G HA2 -0.054 4.080 3.960 0.290 0.000 0.216 226 G HA3 -0.054 4.080 3.960 0.290 0.000 0.216 226 G C 1.503 175.577 174.900 -1.377 0.000 1.162 226 G CA 0.498 44.676 45.100 -1.537 0.000 0.777 226 G HN 0.430 nan 8.290 nan 0.000 0.539 227 I N 0.914 120.958 120.570 -0.878 0.000 2.546 227 I HA 0.005 4.349 4.170 0.290 0.000 0.255 227 I C 2.410 178.454 176.117 -0.123 0.000 1.163 227 I CA 0.891 62.011 61.300 -0.302 0.000 1.457 227 I CB -0.515 37.410 38.000 -0.125 0.000 1.092 227 I HN 0.301 nan 8.210 nan 0.000 0.434 228 E N 0.431 120.518 120.200 -0.190 0.000 2.106 228 E HA -0.177 4.347 4.350 0.290 0.000 0.192 228 E C 2.239 178.778 176.600 -0.102 0.000 0.984 228 E CA 1.231 57.563 56.400 -0.113 0.000 0.806 228 E CB 0.059 29.692 29.700 -0.113 0.000 0.750 228 E HN 0.484 nan 8.360 nan 0.000 0.458 229 A N 1.025 123.759 122.820 -0.144 0.000 1.877 229 A HA -0.197 4.297 4.320 0.290 0.000 0.216 229 A C 1.961 179.503 177.584 -0.071 0.000 1.186 229 A CA 1.147 53.120 52.037 -0.107 0.000 0.620 229 A CB -0.767 18.155 19.000 -0.130 0.000 0.822 229 A HN 0.356 nan 8.150 nan 0.000 0.443 230 F N 1.076 120.939 119.950 -0.146 0.000 2.095 230 F HA -0.192 4.473 4.527 0.230 0.000 0.298 230 F C 2.116 177.886 175.800 -0.049 0.000 1.104 230 F CA 2.293 60.254 58.000 -0.065 0.000 1.232 230 F CB -0.545 38.462 39.000 0.013 0.000 0.987 230 F HN 0.381 nan 8.300 nan 0.000 0.475 231 E N -0.183 119.911 120.200 -0.177 0.000 2.097 231 E HA -0.307 4.217 4.350 0.290 0.000 0.196 231 E C 2.207 178.653 176.600 -0.258 0.000 1.000 231 E CA 1.940 58.195 56.400 -0.240 0.000 0.804 231 E CB -0.290 29.373 29.700 -0.063 0.000 0.740 231 E HN 0.629 nan 8.360 nan 0.000 0.454 232 Q N 0.189 119.880 119.800 -0.182 0.000 2.046 232 Q HA -0.163 4.352 4.340 0.290 0.000 0.200 232 Q C 2.061 177.956 176.000 -0.176 0.000 0.975 232 Q CA 0.918 56.637 55.803 -0.141 0.000 0.836 232 Q CB 0.028 28.711 28.738 -0.091 0.000 0.896 232 Q HN 0.186 nan 8.270 nan 0.000 0.428 233 E N 0.525 120.586 120.200 -0.231 0.000 2.204 233 E HA -0.132 4.393 4.350 0.290 0.000 0.195 233 E C 1.807 178.245 176.600 -0.270 0.000 0.990 233 E CA 0.987 57.253 56.400 -0.222 0.000 0.821 233 E CB -0.116 29.455 29.700 -0.215 0.000 0.750 233 E HN 0.355 nan 8.360 nan 0.000 0.477 234 A N 1.377 123.929 122.820 -0.447 0.000 1.854 234 A HA -0.140 4.354 4.320 0.290 0.000 0.214 234 A C 2.209 179.681 177.584 -0.188 0.000 1.192 234 A CA 1.153 52.944 52.037 -0.409 0.000 0.611 234 A CB -0.400 18.222 19.000 -0.631 0.000 0.832 234 A HN 0.091 nan 8.150 nan 0.000 0.442 235 R N -0.355 120.049 120.500 -0.160 0.000 2.094 235 R HA -0.151 4.363 4.340 0.290 0.000 0.239 235 R C 2.058 178.324 176.300 -0.057 0.000 1.137 235 R CA 1.802 57.852 56.100 -0.082 0.000 0.943 235 R CB -0.710 29.548 30.300 -0.070 0.000 0.850 235 R HN 0.539 nan 8.270 nan 0.000 0.433 236 L N 0.066 121.249 121.223 -0.066 0.000 2.127 236 L HA -0.186 4.329 4.340 0.290 0.000 0.211 236 L C 1.526 178.380 176.870 -0.027 0.000 1.089 236 L CA 1.407 56.223 54.840 -0.040 0.000 0.757 236 L CB -0.285 41.749 42.059 -0.041 0.000 0.899 236 L HN 0.162 nan 8.230 nan 0.000 0.434 237 R N 0.069 120.548 120.500 -0.034 0.000 2.609 237 R HA 0.152 4.666 4.340 0.290 0.000 0.326 237 R C -0.176 176.128 176.300 0.007 0.000 1.090 237 R CA -0.243 55.851 56.100 -0.009 0.000 1.072 237 R CB 0.030 30.328 30.300 -0.003 0.000 1.330 237 R HN 0.197 nan 8.270 nan 0.000 0.572 238 N N 1.375 120.077 118.700 0.003 0.000 2.705 238 N HA -0.209 4.705 4.740 0.290 0.000 0.255 238 N C -0.893 174.650 175.510 0.056 0.000 1.008 238 N CA 1.135 54.201 53.050 0.026 0.000 0.742 238 N CB -0.814 37.693 38.487 0.033 0.000 0.906 238 N HN 0.405 nan 8.380 nan 0.000 0.541 239 I N 0.417 121.010 120.570 0.039 0.000 2.389 239 I HA 0.233 4.577 4.170 0.290 0.000 0.288 239 I C 0.486 176.644 176.117 0.068 0.000 0.999 239 I CA -0.647 60.702 61.300 0.082 0.000 1.129 239 I CB 1.607 39.648 38.000 0.069 0.000 1.288 239 I HN 0.043 nan 8.210 nan 0.000 0.444 240 c N 6.291 124.971 118.600 0.133 0.000 2.398 240 c HA 0.488 5.232 4.570 0.290 0.000 0.364 240 c C 0.396 174.529 174.090 0.073 0.000 1.219 240 c CA -0.612 55.792 56.329 0.124 0.000 2.312 240 c CB 1.131 43.772 42.510 0.218 0.000 2.428 240 c HN 0.622 nan 8.230 nan 0.000 0.564 241 I N 2.568 123.152 120.570 0.022 0.000 2.330 241 I HA 0.376 4.720 4.170 0.290 0.000 0.289 241 I C 1.085 177.122 176.117 -0.134 0.000 1.001 241 I CA -0.161 61.115 61.300 -0.040 0.000 1.193 241 I CB 1.282 39.296 38.000 0.023 0.000 1.345 241 I HN 0.872 nan 8.210 nan 0.000 0.461 242 A N 4.930 127.518 122.820 -0.388 0.000 1.858 242 A HA -0.049 4.445 4.320 0.290 0.000 0.216 242 A C 1.110 178.603 177.584 -0.153 0.000 1.190 242 A CA 1.641 53.401 52.037 -0.460 0.000 0.617 242 A CB -0.166 18.327 19.000 -0.844 0.000 0.827 242 A HN 0.610 nan 8.150 nan 0.000 0.443 243 T N -1.654 112.823 114.554 -0.128 0.000 3.172 243 T HA 0.531 5.055 4.350 0.290 0.000 0.320 243 T C -1.383 173.290 174.700 -0.044 0.000 1.085 243 T CA 0.124 62.188 62.100 -0.059 0.000 1.052 243 T CB 1.172 70.013 68.868 -0.044 0.000 1.107 243 T HN 0.848 nan 8.240 nan 0.000 0.458 244 A N 4.701 127.508 122.820 -0.022 0.000 2.341 244 A HA 0.694 5.189 4.320 0.290 0.000 0.326 244 A C 0.210 177.784 177.584 -0.018 0.000 1.402 244 A CA -0.518 51.514 52.037 -0.009 0.000 0.957 244 A CB 0.250 19.253 19.000 0.004 0.000 1.151 244 A HN 0.716 nan 8.150 nan 0.000 0.533 245 E N 1.561 121.747 120.200 -0.024 0.000 2.254 245 E HA 0.598 5.122 4.350 0.290 0.000 0.261 245 E C -0.394 176.183 176.600 -0.039 0.000 1.051 245 E CA -0.423 55.955 56.400 -0.037 0.000 0.902 245 E CB 1.730 31.402 29.700 -0.047 0.000 1.168 245 E HN 0.712 nan 8.360 nan 0.000 0.423 246 K N -1.693 118.668 120.400 -0.064 0.000 2.570 246 K HA 0.438 4.932 4.320 0.290 0.000 0.256 246 K C -0.753 175.773 176.600 -0.122 0.000 0.939 246 K CA -0.769 55.477 56.287 -0.069 0.000 0.833 246 K CB 1.019 33.494 32.500 -0.042 0.000 1.318 246 K HN 0.271 nan 8.250 nan 0.000 0.433 247 V N -0.971 118.847 119.914 -0.160 0.000 3.096 247 V HA 0.978 5.272 4.120 0.290 0.000 0.319 247 V C 0.175 176.200 176.094 -0.115 0.000 1.103 247 V CA 0.271 62.417 62.300 -0.257 0.000 1.016 247 V CB 1.265 32.733 31.823 -0.592 0.000 1.090 247 V HN 1.097 nan 8.190 nan 0.000 0.449 248 G N 0.940 109.689 108.800 -0.085 0.000 2.791 248 G HA2 0.375 4.509 3.960 0.290 0.000 0.158 248 G HA3 0.375 4.509 3.960 0.290 0.000 0.158 248 G C -0.834 174.069 174.900 0.005 0.000 1.193 248 G CA -1.253 43.835 45.100 -0.020 0.000 1.032 248 G HN 0.769 nan 8.290 nan 0.000 0.557 249 R N 1.094 121.592 120.500 -0.004 0.000 2.570 249 R HA 0.340 4.854 4.340 0.290 0.000 0.277 249 R C 0.812 177.116 176.300 0.006 0.000 1.039 249 R CA 1.033 57.130 56.100 -0.004 0.000 1.065 249 R CB 0.481 30.775 30.300 -0.009 0.000 0.964 249 R HN 1.273 nan 8.270 nan 0.000 0.428 250 S N 0.556 116.261 115.700 0.008 0.000 3.477 250 S HA -0.215 4.429 4.470 0.290 0.000 0.371 250 S C -0.555 174.066 174.600 0.034 0.000 0.965 250 S CA 0.670 58.879 58.200 0.015 0.000 1.239 250 S CB -1.579 61.624 63.200 0.006 0.000 0.918 250 S HN 0.730 nan 8.310 nan 0.000 0.498 251 N N 0.787 119.530 118.700 0.073 0.000 2.421 251 N HA 0.751 5.665 4.740 0.290 0.000 0.285 251 N C 0.253 175.870 175.510 0.178 0.000 1.027 251 N CA -0.530 52.594 53.050 0.123 0.000 0.918 251 N CB 0.943 39.513 38.487 0.138 0.000 1.152 251 N HN 0.558 nan 8.380 nan 0.000 0.485 252 I N 0.920 121.572 120.570 0.137 0.000 3.204 252 I HA 0.339 4.683 4.170 0.290 0.000 0.313 252 I C 1.814 178.028 176.117 0.161 0.000 1.082 252 I CA -0.949 60.411 61.300 0.100 0.000 1.033 252 I CB 0.936 38.965 38.000 0.049 0.000 1.304 252 I HN 0.399 nan 8.210 nan 0.000 0.536 253 R N 1.016 121.560 120.500 0.073 0.000 2.162 253 R HA -0.262 4.252 4.340 0.290 0.000 0.245 253 R C 2.004 178.390 176.300 0.143 0.000 1.129 253 R CA 2.165 58.312 56.100 0.078 0.000 0.940 253 R CB -0.552 29.762 30.300 0.023 0.000 0.875 253 R HN 0.504 nan 8.270 nan 0.000 0.437 254 K N -0.016 120.439 120.400 0.092 0.000 2.107 254 K HA -0.178 4.316 4.320 0.290 0.000 0.211 254 K C 2.277 178.919 176.600 0.071 0.000 1.049 254 K CA 1.991 58.321 56.287 0.072 0.000 0.927 254 K CB -0.199 32.328 32.500 0.045 0.000 0.714 254 K HN 0.110 nan 8.250 nan 0.000 0.452 255 S N 0.000 115.745 115.700 0.075 0.000 2.382 255 S HA -0.133 4.511 4.470 0.290 0.000 0.228 255 S C 1.765 176.315 174.600 -0.084 0.000 1.027 255 S CA 1.241 59.428 58.200 -0.021 0.000 0.991 255 S CB -0.250 62.909 63.200 -0.068 0.000 0.823 255 S HN 0.282 nan 8.310 nan 0.000 0.469 256 Y N 1.895 122.189 120.300 -0.009 0.000 2.206 256 Y HA -0.037 4.687 4.550 0.290 0.000 0.292 256 Y C 2.418 178.322 175.900 0.006 0.000 1.123 256 Y CA 0.800 58.894 58.100 -0.010 0.000 1.142 256 Y CB -0.440 38.004 38.460 -0.027 0.000 1.006 256 Y HN 0.180 nan 8.280 nan 0.000 0.518 257 D N -0.712 119.788 120.400 0.167 0.000 2.123 257 D HA -0.204 4.610 4.640 0.290 0.000 0.196 257 D C 2.269 178.615 176.300 0.077 0.000 0.992 257 D CA 1.741 55.806 54.000 0.109 0.000 0.833 257 D CB -0.460 40.390 40.800 0.084 0.000 0.954 257 D HN 0.257 nan 8.370 nan 0.000 0.455 258 S N -0.020 115.710 115.700 0.050 0.000 2.419 258 S HA -0.098 4.546 4.470 0.290 0.000 0.233 258 S C 2.040 176.646 174.600 0.011 0.000 1.016 258 S CA 0.642 58.856 58.200 0.024 0.000 0.974 258 S CB -0.005 63.197 63.200 0.003 0.000 0.786 258 S HN 0.029 nan 8.310 nan 0.000 0.492 259 V N 1.965 121.878 119.914 -0.001 0.000 2.446 259 V HA -0.028 4.266 4.120 0.290 0.000 0.244 259 V C 2.368 178.475 176.094 0.021 0.000 1.039 259 V CA 1.042 63.331 62.300 -0.018 0.000 1.045 259 V CB -0.435 31.347 31.823 -0.068 0.000 0.681 259 V HN 0.471 nan 8.190 nan 0.000 0.459 260 I N 0.310 120.921 120.570 0.070 0.000 2.179 260 I HA -0.204 4.140 4.170 0.290 0.000 0.242 260 I C 2.648 178.842 176.117 0.128 0.000 1.088 260 I CA 1.675 63.046 61.300 0.118 0.000 1.357 260 I CB -1.266 36.839 38.000 0.174 0.000 1.051 260 I HN 0.323 nan 8.210 nan 0.000 0.409 261 R N 0.708 121.267 120.500 0.099 0.000 2.091 261 R HA -0.186 4.328 4.340 0.290 0.000 0.238 261 R C 2.077 178.423 176.300 0.077 0.000 1.136 261 R CA 1.439 57.592 56.100 0.089 0.000 0.959 261 R CB -0.297 30.040 30.300 0.062 0.000 0.856 261 R HN 0.528 nan 8.270 nan 0.000 0.437 262 E N 0.572 120.801 120.200 0.049 0.000 2.204 262 E HA -0.135 4.389 4.350 0.290 0.000 0.194 262 E C 2.054 178.677 176.600 0.038 0.000 0.989 262 E CA 0.742 57.162 56.400 0.033 0.000 0.824 262 E CB -0.018 29.687 29.700 0.008 0.000 0.756 262 E HN 0.357 nan 8.360 nan 0.000 0.477 263 L N 0.495 121.741 121.223 0.038 0.000 2.109 263 L HA -0.121 4.393 4.340 0.290 0.000 0.207 263 L C 2.361 179.356 176.870 0.209 0.000 1.086 263 L CA 0.647 55.499 54.840 0.020 0.000 0.760 263 L CB -0.251 41.666 42.059 -0.236 0.000 0.910 263 L HN 0.149 nan 8.230 nan 0.000 0.437 264 L N -0.598 120.780 121.223 0.258 0.000 2.275 264 L HA -0.191 4.323 4.340 0.290 0.000 0.215 264 L C 2.103 179.045 176.870 0.121 0.000 1.119 264 L CA 0.941 55.917 54.840 0.226 0.000 0.790 264 L CB -0.368 41.797 42.059 0.177 0.000 0.919 264 L HN 0.352 nan 8.230 nan 0.000 0.443 265 Q N 0.088 119.945 119.800 0.095 0.000 2.466 265 Q HA -0.007 4.507 4.340 0.290 0.000 0.210 265 Q C -0.044 176.000 176.000 0.073 0.000 0.961 265 Q CA 0.464 56.307 55.803 0.066 0.000 0.953 265 Q CB 0.336 29.103 28.738 0.049 0.000 1.011 265 Q HN 0.163 nan 8.270 nan 0.000 0.516 266 K N 0.423 120.881 120.400 0.096 0.000 3.146 266 K HA 0.169 4.663 4.320 0.290 0.000 0.168 266 K C -2.151 174.533 176.600 0.140 0.000 1.075 266 K CA -1.419 54.941 56.287 0.122 0.000 0.843 266 K CB 1.140 33.681 32.500 0.069 0.000 1.002 266 K HN -0.043 nan 8.250 nan 0.000 0.597 267 P HA -0.213 nan 4.420 nan 0.000 0.217 267 P C 0.715 178.049 177.300 0.056 0.000 1.151 267 P CA 1.277 64.405 63.100 0.046 0.000 0.849 267 P CB 0.406 32.111 31.700 0.009 0.000 0.787 268 N N 0.550 119.319 118.700 0.116 0.000 2.188 268 N HA -0.056 4.858 4.740 0.290 0.000 0.184 268 N C 1.055 176.704 175.510 0.233 0.000 1.018 268 N CA 0.877 54.006 53.050 0.131 0.000 0.858 268 N CB -0.737 37.776 38.487 0.044 0.000 0.989 268 N HN 0.121 nan 8.380 nan 0.000 0.426 269 A N 1.243 124.245 122.820 0.302 0.000 2.785 269 A HA 0.142 4.636 4.320 0.290 0.000 0.294 269 A C 1.325 178.939 177.584 0.049 0.000 1.597 269 A CA -0.075 52.023 52.037 0.102 0.000 1.283 269 A CB -0.190 18.693 19.000 -0.195 0.000 1.088 269 A HN 0.042 nan 8.150 nan 0.000 0.568 270 R N 1.487 121.979 120.500 -0.014 0.000 2.246 270 R HA 0.128 4.642 4.340 0.290 0.000 0.199 270 R C -0.023 176.173 176.300 -0.173 0.000 0.984 270 R CA 0.660 56.713 56.100 -0.079 0.000 1.015 270 R CB 0.067 30.279 30.300 -0.148 0.000 0.930 270 R HN 0.400 nan 8.270 nan 0.000 0.475 271 V N 1.422 121.166 119.914 -0.283 0.000 2.370 271 V HA 0.299 4.593 4.120 0.290 0.000 0.279 271 V C -0.696 175.244 176.094 -0.256 0.000 1.029 271 V CA -0.727 61.316 62.300 -0.429 0.000 0.870 271 V CB 1.718 33.082 31.823 -0.765 0.000 0.984 271 V HN -0.171 nan 8.190 nan 0.000 0.451 272 V N 6.401 126.160 119.914 -0.257 0.000 2.334 272 V HA 0.333 4.628 4.120 0.290 0.000 0.281 272 V C 0.035 176.112 176.094 -0.029 0.000 1.016 272 V CA -0.662 61.538 62.300 -0.167 0.000 0.832 272 V CB 1.750 33.390 31.823 -0.305 0.000 0.999 272 V HN 0.582 nan 8.190 nan 0.000 0.439 273 V N 7.235 127.101 119.914 -0.079 0.000 2.455 273 V HA 0.310 4.604 4.120 0.290 0.000 0.273 273 V C 0.095 176.137 176.094 -0.086 0.000 1.045 273 V CA -0.001 62.193 62.300 -0.176 0.000 0.976 273 V CB 0.914 32.422 31.823 -0.526 0.000 0.993 273 V HN 0.601 nan 8.190 nan 0.000 0.475 274 L N 5.487 126.692 121.223 -0.029 0.000 2.329 274 L HA 0.577 5.091 4.340 0.290 0.000 0.279 274 L C -0.702 176.160 176.870 -0.014 0.000 1.014 274 L CA -0.318 54.554 54.840 0.054 0.000 0.814 274 L CB 1.819 43.980 42.059 0.171 0.000 1.257 274 L HN 0.542 nan 8.230 nan 0.000 0.424 275 F N 4.209 124.148 119.950 -0.018 0.000 2.769 275 F HA 0.496 5.190 4.527 0.279 0.000 0.358 275 F C -0.399 175.448 175.800 0.078 0.000 1.285 275 F CA -0.328 57.644 58.000 -0.046 0.000 1.199 275 F CB 0.637 39.526 39.000 -0.186 0.000 1.558 275 F HN 0.351 nan 8.300 nan 0.000 0.583 276 M N 1.673 121.493 119.600 0.366 0.000 2.644 276 M HA 0.530 5.184 4.480 0.290 0.000 0.304 276 M C -0.210 176.346 176.300 0.426 0.000 1.215 276 M CA -1.035 54.500 55.300 0.391 0.000 0.871 276 M CB 2.579 35.308 32.600 0.215 0.000 1.740 276 M HN 0.188 nan 8.290 nan 0.000 0.464 277 R N 0.083 120.783 120.500 0.333 0.000 2.774 277 R HA 0.114 4.628 4.340 0.290 0.000 0.269 277 R C 1.224 177.608 176.300 0.141 0.000 1.068 277 R CA 0.006 56.239 56.100 0.223 0.000 1.180 277 R CB 0.420 30.899 30.300 0.298 0.000 1.077 277 R HN 0.801 nan 8.270 nan 0.000 0.513 278 S N 1.063 116.829 115.700 0.110 0.000 2.354 278 S HA -0.209 4.435 4.470 0.290 0.000 0.219 278 S C 1.369 175.961 174.600 -0.013 0.000 1.035 278 S CA 2.115 60.321 58.200 0.010 0.000 1.037 278 S CB -0.360 62.833 63.200 -0.012 0.000 0.956 278 S HN 0.788 nan 8.310 nan 0.000 0.428 279 D N 1.139 121.574 120.400 0.058 0.000 2.116 279 D HA -0.167 4.647 4.640 0.290 0.000 0.193 279 D C 1.407 177.668 176.300 -0.066 0.000 0.998 279 D CA 1.766 55.750 54.000 -0.026 0.000 0.836 279 D CB -1.185 39.601 40.800 -0.024 0.000 0.951 279 D HN 0.374 nan 8.370 nan 0.000 0.449 280 D N 0.269 120.678 120.400 0.016 0.000 2.104 280 D HA -0.108 4.706 4.640 0.290 0.000 0.194 280 D C 2.228 178.535 176.300 0.011 0.000 0.994 280 D CA 1.650 55.706 54.000 0.094 0.000 0.830 280 D CB -0.544 40.362 40.800 0.177 0.000 0.959 280 D HN 0.179 nan 8.370 nan 0.000 0.452 281 S N 0.318 115.978 115.700 -0.067 0.000 2.365 281 S HA -0.240 4.404 4.470 0.290 0.000 0.225 281 S C 1.904 176.249 174.600 -0.424 0.000 1.039 281 S CA 1.423 59.477 58.200 -0.245 0.000 1.033 281 S CB -0.160 62.853 63.200 -0.312 0.000 0.887 281 S HN 0.125 nan 8.310 nan 0.000 0.447 282 R N 1.650 121.923 120.500 -0.378 0.000 2.083 282 R HA -0.082 4.432 4.340 0.290 0.000 0.237 282 R C 2.110 178.187 176.300 -0.372 0.000 1.137 282 R CA 1.616 57.484 56.100 -0.385 0.000 0.951 282 R CB -0.496 29.635 30.300 -0.282 0.000 0.851 282 R HN 0.354 nan 8.270 nan 0.000 0.434 283 E N 0.320 120.275 120.200 -0.408 0.000 2.077 283 E HA -0.196 4.329 4.350 0.290 0.000 0.193 283 E C 1.959 178.260 176.600 -0.499 0.000 0.989 283 E CA 1.081 57.096 56.400 -0.641 0.000 0.800 283 E CB -0.367 28.568 29.700 -1.276 0.000 0.746 283 E HN 0.347 nan 8.360 nan 0.000 0.452 284 L N 1.073 122.164 121.223 -0.221 0.000 2.046 284 L HA -0.174 4.340 4.340 0.290 0.000 0.208 284 L C 2.193 178.956 176.870 -0.178 0.000 1.077 284 L CA 1.217 56.066 54.840 0.015 0.000 0.747 284 L CB -0.285 41.773 42.059 -0.001 0.000 0.896 284 L HN 0.110 nan 8.230 nan 0.000 0.432 285 I N 0.206 120.556 120.570 -0.365 0.000 2.439 285 I HA -0.165 4.179 4.170 0.290 0.000 0.251 285 I C 2.813 178.816 176.117 -0.191 0.000 1.139 285 I CA 1.231 62.316 61.300 -0.358 0.000 1.438 285 I CB -1.514 36.166 38.000 -0.532 0.000 1.085 285 I HN 0.207 nan 8.210 nan 0.000 0.427 286 A N 0.759 123.455 122.820 -0.207 0.000 1.969 286 A HA -0.023 4.471 4.320 0.290 0.000 0.218 286 A C 2.549 180.089 177.584 -0.074 0.000 1.169 286 A CA 1.550 53.498 52.037 -0.148 0.000 0.635 286 A CB -0.520 18.371 19.000 -0.182 0.000 0.810 286 A HN 0.378 nan 8.150 nan 0.000 0.445 287 A N -0.141 122.648 122.820 -0.052 0.000 1.930 287 A HA 0.236 4.730 4.320 0.290 0.000 0.217 287 A C 2.431 180.070 177.584 0.091 0.000 1.175 287 A CA 1.768 53.826 52.037 0.035 0.000 0.627 287 A CB -0.832 18.231 19.000 0.105 0.000 0.815 287 A HN 0.975 nan 8.150 nan 0.000 0.443 288 A N 0.077 122.970 122.820 0.122 0.000 2.014 288 A HA -0.147 4.347 4.320 0.290 0.000 0.218 288 A C 1.897 179.578 177.584 0.162 0.000 1.163 288 A CA 1.843 54.019 52.037 0.232 0.000 0.652 288 A CB -0.641 18.612 19.000 0.421 0.000 0.808 288 A HN 0.593 nan 8.150 nan 0.000 0.449 289 N N -0.240 118.502 118.700 0.071 0.000 2.270 289 N HA -0.106 4.808 4.740 0.290 0.000 0.181 289 N C 1.838 177.389 175.510 0.068 0.000 1.016 289 N CA 1.247 54.313 53.050 0.028 0.000 0.870 289 N CB -0.200 38.258 38.487 -0.048 0.000 0.979 289 N HN 0.503 nan 8.380 nan 0.000 0.431 290 R N -0.288 120.247 120.500 0.059 0.000 2.061 290 R HA -0.032 4.483 4.340 0.290 0.000 0.230 290 R C 1.684 178.028 176.300 0.074 0.000 1.140 290 R CA 1.761 57.895 56.100 0.057 0.000 0.940 290 R CB -0.666 29.660 30.300 0.043 0.000 0.839 290 R HN 0.279 nan 8.270 nan 0.000 0.429 291 V N -0.540 119.427 119.914 0.089 0.000 3.636 291 V HA 0.066 4.360 4.120 0.290 0.000 0.279 291 V C 0.533 176.689 176.094 0.103 0.000 1.263 291 V CA 0.360 62.714 62.300 0.090 0.000 1.182 291 V CB -1.468 30.415 31.823 0.099 0.000 0.955 291 V HN 0.541 nan 8.190 nan 0.000 0.443 292 N N 0.278 119.050 118.700 0.121 0.000 2.708 292 N HA -0.228 4.686 4.740 0.290 0.000 0.251 292 N C 0.402 175.991 175.510 0.130 0.000 1.017 292 N CA 0.202 53.340 53.050 0.148 0.000 0.742 292 N CB -0.805 37.766 38.487 0.140 0.000 0.943 292 N HN 0.979 nan 8.380 nan 0.000 0.539 293 A N 0.255 123.173 122.820 0.163 0.000 2.351 293 A HA 0.560 5.054 4.320 0.290 0.000 0.257 293 A C 0.100 177.767 177.584 0.138 0.000 1.087 293 A CA 0.167 52.292 52.037 0.147 0.000 0.798 293 A CB 0.990 20.213 19.000 0.371 0.000 1.033 293 A HN 0.332 nan 8.150 nan 0.000 0.488 294 S N 0.301 115.908 115.700 -0.153 0.000 2.672 294 S HA 0.707 5.351 4.470 0.290 0.000 0.291 294 S C -1.335 172.961 174.600 -0.506 0.000 1.145 294 S CA -0.219 57.912 58.200 -0.114 0.000 1.013 294 S CB 0.369 63.545 63.200 -0.039 0.000 1.017 294 S HN 0.483 nan 8.310 nan 0.000 0.487 295 F N 0.342 120.065 119.950 -0.378 0.000 2.664 295 F HA 0.544 5.240 4.527 0.282 0.000 0.329 295 F C 0.507 175.885 175.800 -0.702 0.000 1.090 295 F CA -0.956 56.667 58.000 -0.627 0.000 0.978 295 F CB 1.234 39.627 39.000 -1.013 0.000 1.378 295 F HN 0.187 nan 8.300 nan 0.000 0.495 296 T N 1.230 115.561 114.554 -0.371 0.000 2.753 296 T HA 0.247 4.771 4.350 0.290 0.000 0.297 296 T C -1.084 173.419 174.700 -0.328 0.000 0.981 296 T CA -0.358 61.574 62.100 -0.280 0.000 0.956 296 T CB -0.265 68.451 68.868 -0.254 0.000 0.936 296 T HN 0.281 nan 8.240 nan 0.000 0.463 297 W N 2.315 123.615 121.300 0.000 0.000 2.315 297 W HA 0.535 5.370 4.660 0.292 0.000 0.316 297 W C -0.371 176.044 176.519 -0.173 0.000 1.211 297 W CA -0.948 56.355 57.345 -0.070 0.000 1.201 297 W CB 0.666 30.119 29.460 -0.012 0.000 1.184 297 W HN 0.213 nan 8.180 nan 0.000 0.544 298 V N 3.829 123.783 119.914 0.067 0.000 2.305 298 V HA 0.613 4.907 4.120 0.290 0.000 0.275 298 V C 0.123 176.152 176.094 -0.109 0.000 1.020 298 V CA -0.970 61.313 62.300 -0.028 0.000 0.811 298 V CB 0.116 31.951 31.823 0.020 0.000 1.031 298 V HN 0.658 nan 8.190 nan 0.000 0.439 299 A N 3.652 126.331 122.820 -0.236 0.000 2.320 299 A HA 0.899 5.393 4.320 0.290 0.000 0.334 299 A C 0.510 177.935 177.584 -0.265 0.000 1.147 299 A CA -0.271 51.633 52.037 -0.222 0.000 0.820 299 A CB 1.353 20.206 19.000 -0.245 0.000 1.218 299 A HN 0.862 nan 8.150 nan 0.000 0.482 300 S N 0.436 115.943 115.700 -0.321 0.000 2.661 300 S HA 0.178 4.822 4.470 0.290 0.000 0.265 300 S C 0.924 175.435 174.600 -0.148 0.000 1.225 300 S CA 0.220 58.164 58.200 -0.426 0.000 0.986 300 S CB 0.454 63.002 63.200 -1.086 0.000 1.008 300 S HN 0.828 nan 8.310 nan 0.000 0.565 301 D N 0.084 120.441 120.400 -0.072 0.000 2.271 301 D HA -0.126 4.688 4.640 0.290 0.000 0.207 301 D C 1.793 178.092 176.300 -0.001 0.000 0.983 301 D CA 1.401 55.403 54.000 0.003 0.000 0.878 301 D CB -1.133 39.706 40.800 0.066 0.000 0.920 301 D HN 0.697 nan 8.370 nan 0.000 0.479 302 G N 0.243 109.067 108.800 0.041 0.000 2.469 302 G HA2 -0.305 3.830 3.960 0.290 0.000 0.220 302 G HA3 -0.305 3.830 3.960 0.290 0.000 0.220 302 G C 1.296 176.227 174.900 0.051 0.000 1.136 302 G CA 0.826 45.894 45.100 -0.053 0.000 0.759 302 G HN 0.380 nan 8.290 nan 0.000 0.562 303 W N 1.625 122.860 121.300 -0.109 0.000 2.501 303 W HA 0.246 5.083 4.660 0.296 0.000 0.309 303 W C 1.636 178.039 176.519 -0.193 0.000 1.165 303 W CA 1.525 58.795 57.345 -0.124 0.000 1.381 303 W CB -0.704 28.695 29.460 -0.103 0.000 1.142 303 W HN 0.494 nan 8.180 nan 0.000 0.509 304 G N 1.000 109.854 108.800 0.090 0.000 2.582 304 G HA2 -0.258 3.876 3.960 0.290 0.000 0.288 304 G HA3 -0.258 3.876 3.960 0.290 0.000 0.288 304 G C 0.418 175.044 174.900 -0.457 0.000 1.247 304 G CA 1.334 46.333 45.100 -0.169 0.000 0.972 304 G HN 1.100 nan 8.290 nan 0.000 0.557 305 A N -0.074 122.322 122.820 -0.706 0.000 3.003 305 A HA 0.592 5.086 4.320 0.290 0.000 0.301 305 A C 0.671 177.742 177.584 -0.855 0.000 1.280 305 A CA 0.405 51.648 52.037 -1.324 0.000 0.973 305 A CB -0.087 18.159 19.000 -1.256 0.000 1.110 305 A HN 0.526 nan 8.150 nan 0.000 0.590 306 Q N 0.043 119.592 119.800 -0.418 0.000 2.267 306 Q HA 0.229 4.743 4.340 0.290 0.000 0.255 306 Q C 0.012 176.119 176.000 0.178 0.000 0.923 306 Q CA -0.186 55.561 55.803 -0.094 0.000 0.925 306 Q CB 1.392 30.093 28.738 -0.063 0.000 1.195 306 Q HN 0.579 nan 8.270 nan 0.000 0.417 307 E N 0.625 120.947 120.200 0.203 0.000 2.318 307 E HA -0.104 4.420 4.350 0.290 0.000 0.193 307 E C 1.652 178.301 176.600 0.083 0.000 0.998 307 E CA 0.800 57.348 56.400 0.247 0.000 0.859 307 E CB 0.358 30.168 29.700 0.182 0.000 0.812 307 E HN 0.659 nan 8.360 nan 0.000 0.492 308 S N 0.557 116.269 115.700 0.020 0.000 2.447 308 S HA -0.090 4.554 4.470 0.290 0.000 0.233 308 S C 1.934 176.472 174.600 -0.104 0.000 1.006 308 S CA 0.491 58.667 58.200 -0.041 0.000 0.957 308 S CB -0.243 62.931 63.200 -0.043 0.000 0.773 308 S HN 0.180 nan 8.310 nan 0.000 0.507 309 I N 1.029 121.516 120.570 -0.137 0.000 2.286 309 I HA -0.054 4.290 4.170 0.290 0.000 0.245 309 I C 1.842 177.759 176.117 -0.333 0.000 1.104 309 I CA 0.963 62.073 61.300 -0.317 0.000 1.397 309 I CB -0.046 37.614 38.000 -0.568 0.000 1.072 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 V N 0.194 119.998 119.914 -0.183 0.000 3.608 310 V HA -0.030 4.264 4.120 0.290 0.000 0.269 310 V C 1.059 177.058 176.094 -0.159 0.000 1.245 310 V CA 0.082 62.286 62.300 -0.160 0.000 1.138 310 V CB -0.615 31.198 31.823 -0.017 0.000 0.841 310 V HN 0.255 nan 8.190 nan 0.000 0.451 311 K N 1.451 121.776 120.400 -0.125 0.000 2.466 311 K HA 0.244 4.739 4.320 0.290 0.000 0.278 311 K C 1.195 177.723 176.600 -0.121 0.000 1.048 311 K CA 1.123 57.343 56.287 -0.112 0.000 1.088 311 K CB -0.121 32.332 32.500 -0.078 0.000 0.884 311 K HN 0.412 nan 8.250 nan 0.000 0.478 312 G N 2.498 111.229 108.800 -0.115 0.000 2.175 312 G HA2 -0.224 3.910 3.960 0.290 0.000 0.244 312 G HA3 -0.224 3.910 3.960 0.290 0.000 0.244 312 G C 0.136 174.979 174.900 -0.094 0.000 0.982 312 G CA 0.238 45.286 45.100 -0.087 0.000 0.641 312 G HN 0.606 nan 8.290 nan 0.000 0.527 313 S N -0.614 114.995 115.700 -0.152 0.000 3.041 313 S HA 0.251 4.895 4.470 0.290 0.000 0.244 313 S C 0.987 175.423 174.600 -0.273 0.000 0.837 313 S CA 0.410 58.485 58.200 -0.207 0.000 1.206 313 S CB 0.471 63.556 63.200 -0.193 0.000 1.218 313 S HN 0.313 nan 8.310 nan 0.000 0.591 314 E N 1.954 121.961 120.200 -0.322 0.000 2.147 314 E HA -0.261 4.264 4.350 0.290 0.000 0.199 314 E C 1.556 177.977 176.600 -0.299 0.000 1.005 314 E CA 2.169 58.217 56.400 -0.587 0.000 0.810 314 E CB -0.448 28.403 29.700 -1.415 0.000 0.736 314 E HN 0.927 nan 8.360 nan 0.000 0.460 315 H N -1.698 117.321 119.070 -0.086 0.000 2.495 315 H HA 0.088 4.818 4.556 0.291 0.000 0.287 315 H C 1.650 177.117 175.328 0.232 0.000 1.033 315 H CA 0.938 57.083 56.048 0.162 0.000 1.307 315 H CB -0.209 29.619 29.762 0.110 0.000 1.401 315 H HN 0.020 nan 8.280 nan 0.000 0.555 316 V N 0.511 120.241 119.914 -0.307 0.000 2.719 316 V HA 0.032 4.327 4.120 0.290 0.000 0.252 316 V C 2.350 178.659 176.094 0.358 0.000 1.065 316 V CA 1.337 63.638 62.300 0.001 0.000 1.086 316 V CB -0.408 31.366 31.823 -0.083 0.000 0.700 316 V HN 0.754 nan 8.190 nan 0.000 0.467 317 A N -1.673 121.337 122.820 0.317 0.000 2.348 317 A HA 0.191 4.685 4.320 0.290 0.000 0.224 317 A C 0.800 178.660 177.584 0.459 0.000 1.227 317 A CA -0.347 51.990 52.037 0.500 0.000 0.885 317 A CB -0.345 18.890 19.000 0.391 0.000 0.933 317 A HN 0.486 nan 8.150 nan 0.000 0.506 318 Y N 0.744 121.236 120.300 0.320 0.000 2.805 318 Y HA 0.270 4.996 4.550 0.293 0.000 0.337 318 Y C 1.450 177.497 175.900 0.246 0.000 1.252 318 Y CA 1.247 59.532 58.100 0.309 0.000 1.515 318 Y CB 0.303 38.964 38.460 0.336 0.000 1.305 318 Y HN 0.547 nan 8.280 nan 0.000 0.600 319 G N 2.855 111.312 108.800 -0.572 0.000 2.205 319 G HA2 -0.270 3.864 3.960 0.290 0.000 0.261 319 G HA3 -0.270 3.864 3.960 0.290 0.000 0.261 319 G C 0.331 175.179 174.900 -0.088 0.000 0.980 319 G CA 0.125 45.000 45.100 -0.376 0.000 0.632 319 G HN 1.365 nan 8.290 nan 0.000 0.533 320 A N -0.124 122.714 122.820 0.031 0.000 2.483 320 A HA 0.604 5.098 4.320 0.290 0.000 0.238 320 A C 0.443 177.996 177.584 -0.053 0.000 1.070 320 A CA 0.499 52.575 52.037 0.067 0.000 0.770 320 A CB 0.264 19.342 19.000 0.129 0.000 1.008 320 A HN 0.835 nan 8.150 nan 0.000 0.497 321 I N 1.766 122.303 120.570 -0.054 0.000 2.406 321 I HA 0.416 4.760 4.170 0.290 0.000 0.290 321 I C 0.373 176.412 176.117 -0.132 0.000 0.999 321 I CA -0.170 61.109 61.300 -0.036 0.000 1.124 321 I CB 2.091 40.139 38.000 0.081 0.000 1.289 321 I HN 0.849 nan 8.210 nan 0.000 0.441 322 T N 4.660 119.154 114.554 -0.100 0.000 2.906 322 T HA 0.718 5.242 4.350 0.290 0.000 0.295 322 T C -0.666 174.038 174.700 0.005 0.000 1.075 322 T CA -0.837 61.141 62.100 -0.204 0.000 1.005 322 T CB 1.909 70.507 68.868 -0.449 0.000 1.136 322 T HN 0.306 nan 8.240 nan 0.000 0.498 323 L N 0.881 122.080 121.223 -0.040 0.000 2.322 323 L HA 0.908 5.422 4.340 0.290 0.000 0.269 323 L C -0.406 176.522 176.870 0.097 0.000 1.012 323 L CA -0.951 53.940 54.840 0.084 0.000 0.815 323 L CB 1.980 44.021 42.059 -0.030 0.000 1.295 323 L HN 0.850 nan 8.230 nan 0.000 0.438 324 E N 0.943 121.292 120.200 0.248 0.000 2.390 324 E HA 0.402 4.926 4.350 0.290 0.000 0.280 324 E C -1.530 175.259 176.600 0.315 0.000 0.992 324 E CA -0.618 55.894 56.400 0.186 0.000 0.790 324 E CB 1.557 31.247 29.700 -0.017 0.000 1.248 324 E HN 0.389 nan 8.360 nan 0.000 0.447 325 L N 2.025 123.386 121.223 0.230 0.000 2.490 325 L HA 0.427 4.941 4.340 0.290 0.000 0.274 325 L C 0.484 177.493 176.870 0.233 0.000 1.201 325 L CA -0.266 54.670 54.840 0.160 0.000 0.869 325 L CB 0.534 42.619 42.059 0.044 0.000 1.123 325 L HN 0.682 nan 8.230 nan 0.000 0.484 326 A N 3.476 126.391 122.820 0.158 0.000 2.515 326 A HA 0.418 4.912 4.320 0.290 0.000 0.263 326 A C 0.378 178.021 177.584 0.097 0.000 1.096 326 A CA 0.192 52.297 52.037 0.113 0.000 0.769 326 A CB -0.160 18.886 19.000 0.077 0.000 1.040 326 A HN 0.804 nan 8.150 nan 0.000 0.505 327 S N 2.265 117.923 115.700 -0.070 0.000 2.656 327 S HA 0.794 5.438 4.470 0.290 0.000 0.273 327 S C -1.036 173.337 174.600 -0.378 0.000 1.168 327 S CA -0.936 57.175 58.200 -0.149 0.000 0.817 327 S CB 1.047 64.161 63.200 -0.144 0.000 1.146 327 S HN 0.781 nan 8.310 nan 0.000 0.475 328 H N 0.520 119.532 119.070 -0.097 0.000 2.771 328 H HA 0.664 5.395 4.556 0.291 0.000 0.361 328 H C -2.717 172.578 175.328 -0.056 0.000 1.108 328 H CA -1.215 54.804 56.048 -0.048 0.000 1.201 328 H CB 1.263 31.000 29.762 -0.041 0.000 1.681 328 H HN 0.555 nan 8.280 nan 0.000 0.534 329 P HA -0.029 nan 4.420 nan 0.000 0.268 329 P C -0.402 176.942 177.300 0.072 0.000 1.208 329 P CA -0.197 62.937 63.100 0.056 0.000 0.777 329 P CB 0.959 32.695 31.700 0.060 0.000 0.875 330 V N 5.213 125.168 119.914 0.067 0.000 2.304 330 V HA 0.101 4.395 4.120 0.290 0.000 0.262 330 V C 1.967 178.122 176.094 0.100 0.000 1.061 330 V CA -0.353 61.998 62.300 0.084 0.000 0.872 330 V CB 0.326 32.166 31.823 0.028 0.000 1.077 330 V HN 0.526 nan 8.190 nan 0.000 0.480 331 R N 2.408 122.974 120.500 0.110 0.000 2.113 331 R HA -0.225 4.289 4.340 0.290 0.000 0.244 331 R C 2.003 178.341 176.300 0.063 0.000 1.142 331 R CA 1.833 57.991 56.100 0.097 0.000 0.953 331 R CB -0.230 30.134 30.300 0.107 0.000 0.860 331 R HN 0.740 nan 8.270 nan 0.000 0.438 332 Q N -0.922 118.916 119.800 0.064 0.000 2.226 332 Q HA -0.142 4.372 4.340 0.290 0.000 0.204 332 Q C 1.800 177.670 176.000 -0.217 0.000 0.975 332 Q CA 1.082 56.897 55.803 0.020 0.000 0.866 332 Q CB -0.115 28.704 28.738 0.136 0.000 0.915 332 Q HN 0.253 nan 8.270 nan 0.000 0.440 333 F N 1.229 120.833 119.950 -0.575 0.000 2.206 333 F HA -0.170 4.531 4.527 0.290 0.000 0.298 333 F C 1.525 177.166 175.800 -0.265 0.000 1.090 333 F CA 1.288 58.766 58.000 -0.871 0.000 1.323 333 F CB -0.122 38.416 39.000 -0.770 0.000 1.028 333 F HN 0.069 nan 8.300 nan 0.000 0.492 334 D N 0.398 120.686 120.400 -0.187 0.000 2.106 334 D HA -0.245 4.569 4.640 0.290 0.000 0.191 334 D C 2.421 178.631 176.300 -0.151 0.000 0.997 334 D CA 1.384 55.352 54.000 -0.053 0.000 0.834 334 D CB -0.470 40.416 40.800 0.143 0.000 0.956 334 D HN 0.296 nan 8.370 nan 0.000 0.448 335 R N -0.290 120.153 120.500 -0.096 0.000 2.083 335 R HA -0.212 4.302 4.340 0.290 0.000 0.237 335 R C 2.460 178.686 176.300 -0.123 0.000 1.137 335 R CA 1.299 57.362 56.100 -0.063 0.000 0.951 335 R CB -0.603 29.703 30.300 0.010 0.000 0.851 335 R HN 0.258 nan 8.270 nan 0.000 0.434 336 Y N 0.296 120.432 120.300 -0.274 0.000 2.097 336 Y HA -0.286 4.438 4.550 0.290 0.000 0.282 336 Y C 1.989 177.710 175.900 -0.299 0.000 1.152 336 Y CA 2.045 60.002 58.100 -0.237 0.000 1.136 336 Y CB -0.758 37.562 38.460 -0.234 0.000 0.975 336 Y HN 0.110 nan 8.280 nan 0.000 0.498 337 F N 1.393 120.828 119.950 -0.860 0.000 2.134 337 F HA -0.206 4.495 4.527 0.291 0.000 0.299 337 F C 2.305 177.738 175.800 -0.611 0.000 1.097 337 F CA 2.090 59.552 58.000 -0.896 0.000 1.264 337 F CB -0.642 37.655 39.000 -1.172 0.000 1.001 337 F HN 0.209 nan 8.300 nan 0.000 0.479 338 Q N -0.687 118.809 119.800 -0.506 0.000 2.291 338 Q HA -0.128 4.386 4.340 0.290 0.000 0.205 338 Q C 2.132 177.985 176.000 -0.245 0.000 0.970 338 Q CA 1.462 57.058 55.803 -0.345 0.000 0.876 338 Q CB -0.310 28.336 28.738 -0.154 0.000 0.935 338 Q HN 0.487 nan 8.270 nan 0.000 0.455 339 S N -0.291 115.234 115.700 -0.291 0.000 2.603 339 S HA 0.087 4.731 4.470 0.290 0.000 0.220 339 S C 0.726 175.173 174.600 -0.254 0.000 0.967 339 S CA -0.146 57.924 58.200 -0.216 0.000 0.920 339 S CB -0.121 62.967 63.200 -0.187 0.000 0.773 339 S HN 0.141 nan 8.310 nan 0.000 0.529 340 L N 3.410 124.410 121.223 -0.372 0.000 2.371 340 L HA 0.469 4.983 4.340 0.290 0.000 0.272 340 L C 0.294 177.142 176.870 -0.036 0.000 1.124 340 L CA -0.416 54.199 54.840 -0.376 0.000 0.816 340 L CB 0.374 42.027 42.059 -0.676 0.000 1.129 340 L HN 0.511 nan 8.230 nan 0.000 0.448 341 N N 1.708 120.359 118.700 -0.082 0.000 2.859 341 N HA 0.239 5.153 4.740 0.290 0.000 0.250 341 N C -2.753 172.636 175.510 -0.202 0.000 1.341 341 N CA -1.461 51.533 53.050 -0.093 0.000 0.881 341 N CB 2.116 40.562 38.487 -0.068 0.000 1.516 341 N HN 0.138 nan 8.380 nan 0.000 0.503 342 P HA -0.173 nan 4.420 nan 0.000 0.222 342 P C 0.471 177.348 177.300 -0.705 0.000 1.142 342 P CA 1.421 64.169 63.100 -0.587 0.000 0.788 342 P CB -0.087 31.048 31.700 -0.942 0.000 0.767 343 Y N 1.457 121.522 120.300 -0.391 0.000 2.301 343 Y HA -0.025 4.699 4.550 0.290 0.000 0.295 343 Y C 2.266 177.918 175.900 -0.414 0.000 1.119 343 Y CA 1.250 59.148 58.100 -0.337 0.000 1.162 343 Y CB -1.359 36.972 38.460 -0.215 0.000 1.046 343 Y HN 0.110 nan 8.280 nan 0.000 0.538 344 N N -0.882 117.704 118.700 -0.190 0.000 2.299 344 N HA -0.012 4.903 4.740 0.290 0.000 0.187 344 N C -0.270 175.067 175.510 -0.287 0.000 1.099 344 N CA 0.285 53.215 53.050 -0.200 0.000 0.867 344 N CB -0.200 38.211 38.487 -0.127 0.000 0.974 344 N HN 0.076 nan 8.380 nan 0.000 0.477 345 N N 0.373 118.821 118.700 -0.420 0.000 3.012 345 N HA 0.119 5.033 4.740 0.290 0.000 0.270 345 N C -0.279 175.052 175.510 -0.298 0.000 1.469 345 N CA -0.293 52.514 53.050 -0.404 0.000 0.928 345 N CB -0.067 37.981 38.487 -0.732 0.000 1.219 345 N HN 0.126 nan 8.380 nan 0.000 0.492 346 H N 0.616 119.634 119.070 -0.086 0.000 2.525 346 H HA 0.062 4.792 4.556 0.290 0.000 0.275 346 H C 1.497 176.801 175.328 -0.040 0.000 0.984 346 H CA 0.620 56.636 56.048 -0.052 0.000 1.264 346 H CB 0.546 30.279 29.762 -0.048 0.000 1.432 346 H HN 0.573 nan 8.280 nan 0.000 0.549 347 R N 0.854 121.396 120.500 0.071 0.000 2.237 347 R HA -0.054 4.460 4.340 0.290 0.000 0.219 347 R C 0.479 176.811 176.300 0.053 0.000 1.080 347 R CA 0.722 56.853 56.100 0.051 0.000 0.995 347 R CB -0.101 30.230 30.300 0.051 0.000 0.875 347 R HN -0.069 nan 8.270 nan 0.000 0.462 348 N N 2.494 121.231 118.700 0.063 0.000 2.645 348 N HA 0.113 5.027 4.740 0.290 0.000 0.233 348 N C -1.886 173.695 175.510 0.119 0.000 1.058 348 N CA -2.675 50.465 53.050 0.151 0.000 0.942 348 N CB 1.395 39.987 38.487 0.174 0.000 1.210 348 N HN 0.029 nan 8.380 nan 0.000 0.512 349 P HA -0.029 nan 4.420 nan 0.000 0.236 349 P C 0.252 177.383 177.300 -0.282 0.000 1.172 349 P CA 0.747 63.674 63.100 -0.289 0.000 0.759 349 P CB 0.029 31.392 31.700 -0.562 0.000 0.843 350 W N -2.761 118.653 121.300 0.190 0.000 3.008 350 W HA 0.211 5.046 4.660 0.292 0.000 0.355 350 W C 1.391 178.074 176.519 0.273 0.000 1.095 350 W CA -0.496 56.966 57.345 0.196 0.000 1.738 350 W CB -0.658 28.904 29.460 0.169 0.000 1.091 350 W HN -0.117 nan 8.180 nan 0.000 0.574 351 F N 2.037 122.172 119.950 0.309 0.000 2.171 351 F HA -0.145 4.556 4.527 0.290 0.000 0.300 351 F C 2.352 178.379 175.800 0.378 0.000 1.090 351 F CA 1.657 59.852 58.000 0.324 0.000 1.293 351 F CB -0.173 38.931 39.000 0.174 0.000 1.013 351 F HN -0.255 nan 8.300 nan 0.000 0.486 352 R N 0.055 120.708 120.500 0.255 0.000 2.070 352 R HA -0.172 4.342 4.340 0.290 0.000 0.232 352 R C 1.877 178.273 176.300 0.160 0.000 1.138 352 R CA 1.741 57.924 56.100 0.138 0.000 0.936 352 R CB -0.878 29.476 30.300 0.090 0.000 0.839 352 R HN 0.211 nan 8.270 nan 0.000 0.429 353 D N 0.455 120.966 120.400 0.186 0.000 2.133 353 D HA -0.205 4.609 4.640 0.290 0.000 0.195 353 D C 1.574 177.965 176.300 0.152 0.000 0.997 353 D CA 1.112 55.212 54.000 0.166 0.000 0.840 353 D CB -0.401 40.525 40.800 0.210 0.000 0.947 353 D HN 0.096 nan 8.370 nan 0.000 0.452 354 F N 0.710 120.685 119.950 0.041 0.000 2.043 354 F HA -0.229 4.472 4.527 0.290 0.000 0.297 354 F C 2.337 178.053 175.800 -0.139 0.000 1.121 354 F CA 1.702 59.669 58.000 -0.055 0.000 1.199 354 F CB -0.593 38.350 39.000 -0.094 0.000 0.968 354 F HN 0.083 nan 8.300 nan 0.000 0.478 355 W N 1.810 122.768 121.300 -0.569 0.000 2.301 355 W HA -0.278 4.557 4.660 0.291 0.000 0.325 355 W C 2.273 178.602 176.519 -0.317 0.000 1.250 355 W CA 2.571 59.575 57.345 -0.568 0.000 1.261 355 W CB -0.721 28.567 29.460 -0.287 0.000 1.157 355 W HN 0.248 nan 8.180 nan 0.000 0.473 356 E N -0.409 119.829 120.200 0.063 0.000 2.118 356 E HA -0.327 4.197 4.350 0.290 0.000 0.195 356 E C 2.142 178.678 176.600 -0.106 0.000 0.992 356 E CA 1.642 58.059 56.400 0.029 0.000 0.804 356 E CB -0.528 29.214 29.700 0.069 0.000 0.741 356 E HN 0.453 nan 8.360 nan 0.000 0.458 357 Q N 1.107 120.798 119.800 -0.182 0.000 2.137 357 Q HA -0.148 4.366 4.340 0.290 0.000 0.198 357 Q C 2.140 177.934 176.000 -0.343 0.000 0.960 357 Q CA 1.043 56.727 55.803 -0.198 0.000 0.847 357 Q CB 0.100 28.759 28.738 -0.132 0.000 0.915 357 Q HN 0.032 nan 8.270 nan 0.000 0.448 358 K N -0.452 119.557 120.400 -0.652 0.000 2.097 358 K HA -0.112 4.383 4.320 0.290 0.000 0.205 358 K C 1.033 177.138 176.600 -0.825 0.000 1.050 358 K CA 1.247 57.000 56.287 -0.889 0.000 0.938 358 K CB 0.011 31.586 32.500 -1.542 0.000 0.718 358 K HN 0.237 nan 8.250 nan 0.000 0.442 359 F N 0.741 120.406 119.950 -0.475 0.000 2.678 359 F HA 0.195 4.897 4.527 0.291 0.000 0.305 359 F C -0.073 175.596 175.800 -0.219 0.000 1.090 359 F CA -0.667 57.111 58.000 -0.369 0.000 1.272 359 F CB 0.726 39.427 39.000 -0.498 0.000 1.060 359 F HN -0.051 nan 8.300 nan 0.000 0.576 360 Q N -0.030 119.737 119.800 -0.056 0.000 2.459 360 Q HA -0.190 4.324 4.340 0.290 0.000 0.314 360 Q C 0.001 176.010 176.000 0.014 0.000 1.432 360 Q CA 0.355 56.142 55.803 -0.027 0.000 0.823 360 Q CB -2.241 26.484 28.738 -0.022 0.000 1.124 360 Q HN 0.455 nan 8.270 nan 0.000 0.392 361 c N -0.428 118.192 118.600 0.033 0.000 1.735 361 c HA 0.788 5.532 4.570 0.290 0.000 0.301 361 c C 1.025 175.152 174.090 0.063 0.000 3.001 361 c CA 0.043 56.416 56.329 0.074 0.000 1.848 361 c CB 1.543 44.150 42.510 0.162 0.000 2.299 361 c HN 0.720 nan 8.230 nan 0.000 0.308 362 S N -1.112 114.638 115.700 0.085 0.000 2.785 362 S HA 0.374 5.018 4.470 0.290 0.000 0.286 362 S C -0.894 173.742 174.600 0.061 0.000 0.918 362 S CA -0.532 57.705 58.200 0.061 0.000 0.866 362 S CB 0.281 63.504 63.200 0.040 0.000 1.087 362 S HN 0.490 nan 8.310 nan 0.000 0.472 363 L N 0.839 122.086 121.223 0.041 0.000 3.944 363 L HA 0.611 5.125 4.340 0.290 0.000 0.198 363 L C -0.038 176.839 176.870 0.012 0.000 1.162 363 L CA 0.143 54.996 54.840 0.021 0.000 1.054 363 L CB -1.076 40.979 42.059 -0.006 0.000 1.673 363 L HN 0.612 nan 8.230 nan 0.000 0.737 372 V N 1.416 121.345 119.914 0.026 0.000 3.524 372 V HA 0.062 4.356 4.120 0.290 0.000 0.303 372 V C -0.109 176.010 176.094 0.042 0.000 1.130 372 V CA 0.607 62.927 62.300 0.034 0.000 1.225 372 V CB 1.101 32.941 31.823 0.028 0.000 1.056 372 V HN 0.916 nan 8.190 nan 0.000 0.495 373 c N 3.595 122.231 118.600 0.060 0.000 2.456 373 c HA 0.389 5.133 4.570 0.290 0.000 0.325 373 c C -0.144 173.984 174.090 0.064 0.000 1.217 373 c CA -0.872 55.498 56.329 0.069 0.000 1.687 373 c CB 1.042 43.629 42.510 0.129 0.000 2.270 373 c HN 1.012 nan 8.230 nan 0.000 0.499 374 D N 1.837 122.258 120.400 0.034 0.000 2.426 374 D HA 0.007 4.822 4.640 0.290 0.000 0.261 374 D C 0.962 177.285 176.300 0.039 0.000 1.245 374 D CA 0.616 54.634 54.000 0.031 0.000 0.917 374 D CB 0.596 41.407 40.800 0.017 0.000 1.123 374 D HN 0.467 nan 8.370 nan 0.000 0.508 375 K N 2.504 122.893 120.400 -0.018 0.000 2.589 375 K HA -0.146 4.348 4.320 0.290 0.000 0.195 375 K C 0.694 177.161 176.600 -0.222 0.000 1.040 375 K CA 0.687 56.932 56.287 -0.070 0.000 0.950 375 K CB 0.048 32.436 32.500 -0.186 0.000 0.781 375 K HN 0.585 nan 8.250 nan 0.000 0.486 376 H N -0.193 118.879 119.070 0.002 0.000 2.586 376 H HA 0.105 4.835 4.556 0.290 0.000 0.273 376 H C 0.476 175.788 175.328 -0.026 0.000 0.997 376 H CA -0.245 55.786 56.048 -0.027 0.000 1.177 376 H CB 0.359 30.095 29.762 -0.043 0.000 1.471 376 H HN -0.003 nan 8.280 nan 0.000 0.538 377 L N 1.448 122.698 121.223 0.046 0.000 2.492 377 L HA 0.246 4.760 4.340 0.290 0.000 0.280 377 L C 0.642 177.550 176.870 0.063 0.000 1.240 377 L CA 0.453 55.174 54.840 -0.198 0.000 0.831 377 L CB 0.046 41.687 42.059 -0.698 0.000 1.100 377 L HN 0.212 nan 8.230 nan 0.000 0.505 378 A N 3.456 126.250 122.820 -0.044 0.000 2.582 378 A HA 0.551 5.045 4.320 0.290 0.000 0.297 378 A C -0.853 176.850 177.584 0.198 0.000 1.059 378 A CA -0.650 51.514 52.037 0.212 0.000 0.705 378 A CB 0.684 19.767 19.000 0.138 0.000 1.279 378 A HN 0.481 nan 8.150 nan 0.000 0.404 379 I N 2.423 123.133 120.570 0.233 0.000 2.471 379 I HA 0.410 4.754 4.170 0.290 0.000 0.286 379 I C 0.102 176.283 176.117 0.106 0.000 1.079 379 I CA 0.443 61.826 61.300 0.138 0.000 1.398 379 I CB 0.612 38.574 38.000 -0.062 0.000 1.403 379 I HN 0.859 nan 8.210 nan 0.000 0.530 380 D N 1.895 122.399 120.400 0.175 0.000 2.759 380 D HA 0.180 4.994 4.640 0.290 0.000 0.321 380 D C 0.597 177.035 176.300 0.231 0.000 1.267 380 D CA -0.482 53.622 54.000 0.173 0.000 0.933 380 D CB 0.556 41.422 40.800 0.110 0.000 1.431 380 D HN 0.314 nan 8.370 nan 0.000 0.504 381 S N -0.926 114.876 115.700 0.170 0.000 2.493 381 S HA -0.182 4.462 4.470 0.290 0.000 0.243 381 S C 1.583 176.238 174.600 0.091 0.000 0.991 381 S CA 1.235 59.512 58.200 0.128 0.000 0.957 381 S CB -0.864 62.388 63.200 0.088 0.000 0.756 381 S HN 0.628 nan 8.310 nan 0.000 0.521 382 S N 1.784 117.542 115.700 0.096 0.000 2.535 382 S HA 0.108 4.752 4.470 0.290 0.000 0.214 382 S C 0.961 175.610 174.600 0.082 0.000 0.980 382 S CA 0.219 58.463 58.200 0.074 0.000 0.907 382 S CB -0.372 62.865 63.200 0.062 0.000 0.790 382 S HN 0.754 nan 8.310 nan 0.000 0.510 383 N N -0.580 118.192 118.700 0.120 0.000 2.082 383 N HA 0.184 5.098 4.740 0.290 0.000 0.228 383 N C -0.544 175.067 175.510 0.169 0.000 1.341 383 N CA -0.578 52.541 53.050 0.114 0.000 0.873 383 N CB -0.099 38.459 38.487 0.119 0.000 1.137 383 N HN 0.527 nan 8.380 nan 0.000 0.505 384 Y N 0.531 120.880 120.300 0.081 0.000 2.457 384 Y HA 0.648 5.373 4.550 0.291 0.000 0.343 384 Y C -1.601 174.364 175.900 0.108 0.000 0.994 384 Y CA -1.093 57.082 58.100 0.126 0.000 1.031 384 Y CB 1.810 40.392 38.460 0.203 0.000 1.246 384 Y HN 0.084 nan 8.280 nan 0.000 0.449 385 E N 5.126 124.829 120.200 -0.828 0.000 2.263 385 E HA 0.188 4.712 4.350 0.290 0.000 0.268 385 E C -1.509 174.638 176.600 -0.755 0.000 0.884 385 E CA -0.902 55.026 56.400 -0.786 0.000 0.766 385 E CB 1.689 31.220 29.700 -0.281 0.000 1.196 385 E HN 0.869 nan 8.360 nan 0.000 0.416 386 Q N 3.353 122.758 119.800 -0.659 0.000 2.308 386 Q HA -0.102 4.412 4.340 0.290 0.000 0.313 386 Q C 0.014 175.980 176.000 -0.056 0.000 1.075 386 Q CA 0.370 56.121 55.803 -0.086 0.000 0.995 386 Q CB 0.643 29.436 28.738 0.091 0.000 1.107 386 Q HN 0.455 nan 8.270 nan 0.000 0.380 387 E N 2.446 122.648 120.200 0.003 0.000 2.467 387 E HA -0.120 4.405 4.350 0.290 0.000 0.264 387 E C 0.348 176.916 176.600 -0.054 0.000 1.020 387 E CA 0.522 56.896 56.400 -0.042 0.000 0.945 387 E CB 1.194 30.864 29.700 -0.050 0.000 0.942 387 E HN 0.841 nan 8.360 nan 0.000 0.449 388 S N 3.563 119.221 115.700 -0.070 0.000 2.383 388 S HA -0.158 4.486 4.470 0.290 0.000 0.229 388 S C 1.194 175.814 174.600 0.034 0.000 1.030 388 S CA 1.575 59.744 58.200 -0.052 0.000 1.002 388 S CB 0.099 63.236 63.200 -0.106 0.000 0.829 388 S HN 0.477 nan 8.310 nan 0.000 0.467 389 K N 0.449 120.897 120.400 0.080 0.000 2.387 389 K HA 0.228 4.722 4.320 0.290 0.000 0.198 389 K C 1.336 178.009 176.600 0.122 0.000 1.022 389 K CA -0.258 56.186 56.287 0.262 0.000 1.128 389 K CB 0.118 32.800 32.500 0.303 0.000 0.853 389 K HN 0.317 nan 8.250 nan 0.000 0.523 390 I N 1.923 122.452 120.570 -0.069 0.000 2.145 390 I HA -0.370 3.974 4.170 0.290 0.000 0.244 390 I C 2.356 178.351 176.117 -0.204 0.000 1.075 390 I CA 1.688 62.849 61.300 -0.233 0.000 1.332 390 I CB -0.718 37.062 38.000 -0.365 0.000 1.033 390 I HN 0.387 nan 8.210 nan 0.000 0.410 391 M N 0.101 119.572 119.600 -0.215 0.000 2.108 391 M HA -0.295 4.359 4.480 0.290 0.000 0.257 391 M C 2.339 178.488 176.300 -0.252 0.000 1.071 391 M CA 2.166 57.296 55.300 -0.283 0.000 1.093 391 M CB -0.275 32.057 32.600 -0.446 0.000 1.345 391 M HN 0.071 nan 8.290 nan 0.000 0.403 392 F N -0.867 119.092 119.950 0.015 0.000 2.325 392 F HA -0.132 4.570 4.527 0.291 0.000 0.299 392 F C 2.124 177.999 175.800 0.124 0.000 1.090 392 F CA 0.631 58.678 58.000 0.079 0.000 1.392 392 F CB -0.562 38.510 39.000 0.121 0.000 1.053 392 F HN -0.044 nan 8.300 nan 0.000 0.521 393 V N -0.663 119.360 119.914 0.182 0.000 2.270 393 V HA -0.228 4.066 4.120 0.290 0.000 0.245 393 V C 2.276 178.449 176.094 0.132 0.000 1.043 393 V CA 1.428 63.772 62.300 0.074 0.000 1.014 393 V CB -0.680 31.025 31.823 -0.197 0.000 0.645 393 V HN 0.135 nan 8.190 nan 0.000 0.447 394 V N 0.858 120.816 119.914 0.073 0.000 2.287 394 V HA -0.265 4.029 4.120 0.290 0.000 0.248 394 V C 2.349 178.590 176.094 0.246 0.000 1.053 394 V CA 2.288 64.694 62.300 0.177 0.000 1.027 394 V CB -0.934 30.971 31.823 0.137 0.000 0.646 394 V HN 0.558 nan 8.190 nan 0.000 0.447 395 N N 0.372 119.156 118.700 0.140 0.000 2.223 395 N HA -0.101 4.813 4.740 0.290 0.000 0.185 395 N C 1.825 177.491 175.510 0.261 0.000 1.016 395 N CA 1.560 54.694 53.050 0.141 0.000 0.863 395 N CB -0.543 37.976 38.487 0.054 0.000 0.983 395 N HN 0.509 nan 8.380 nan 0.000 0.429 396 A N 0.614 123.607 122.820 0.289 0.000 1.858 396 A HA -0.088 4.406 4.320 0.290 0.000 0.216 396 A C 2.455 180.198 177.584 0.265 0.000 1.190 396 A CA 1.488 53.715 52.037 0.316 0.000 0.617 396 A CB -0.894 18.308 19.000 0.337 0.000 0.827 396 A HN 0.088 nan 8.150 nan 0.000 0.443 397 V N -1.538 118.521 119.914 0.242 0.000 2.332 397 V HA -0.293 4.001 4.120 0.290 0.000 0.248 397 V C 2.389 178.556 176.094 0.122 0.000 1.055 397 V CA 2.070 64.463 62.300 0.154 0.000 1.038 397 V CB -1.101 30.805 31.823 0.138 0.000 0.651 397 V HN 0.634 nan 8.190 nan 0.000 0.450 398 Y N 0.512 120.882 120.300 0.117 0.000 2.293 398 Y HA -0.115 4.609 4.550 0.290 0.000 0.291 398 Y C 2.483 178.527 175.900 0.240 0.000 1.137 398 Y CA 1.222 59.407 58.100 0.141 0.000 1.202 398 Y CB -0.683 37.854 38.460 0.128 0.000 0.990 398 Y HN 0.189 nan 8.280 nan 0.000 0.537 399 A N -0.596 122.459 122.820 0.391 0.000 1.902 399 A HA -0.241 4.253 4.320 0.290 0.000 0.217 399 A C 2.213 180.015 177.584 0.364 0.000 1.181 399 A CA 1.897 54.222 52.037 0.479 0.000 0.623 399 A CB -0.721 18.691 19.000 0.687 0.000 0.818 399 A HN 0.459 nan 8.150 nan 0.000 0.443 400 M N -0.003 119.660 119.600 0.104 0.000 2.175 400 M HA 0.022 4.676 4.480 0.290 0.000 0.264 400 M C 2.132 178.414 176.300 -0.030 0.000 1.063 400 M CA 1.685 56.908 55.300 -0.128 0.000 1.119 400 M CB -0.410 32.094 32.600 -0.160 0.000 1.377 400 M HN 0.365 nan 8.290 nan 0.000 0.415 401 A N -0.828 121.978 122.820 -0.022 0.000 1.877 401 A HA -0.205 4.289 4.320 0.290 0.000 0.216 401 A C 2.143 179.711 177.584 -0.027 0.000 1.186 401 A CA 1.828 53.811 52.037 -0.090 0.000 0.620 401 A CB -1.308 17.534 19.000 -0.263 0.000 0.822 401 A HN 0.677 nan 8.150 nan 0.000 0.443 402 H N -0.481 118.629 119.070 0.068 0.000 2.387 402 H HA -0.081 4.649 4.556 0.290 0.000 0.299 402 H C 2.555 177.992 175.328 0.181 0.000 1.090 402 H CA 1.516 57.638 56.048 0.124 0.000 1.332 402 H CB -0.281 29.563 29.762 0.137 0.000 1.386 402 H HN 0.529 nan 8.280 nan 0.000 0.516 403 A N 0.930 123.927 122.820 0.294 0.000 1.877 403 A HA -0.110 4.384 4.320 0.290 0.000 0.216 403 A C 2.712 180.382 177.584 0.144 0.000 1.186 403 A CA 1.009 53.191 52.037 0.242 0.000 0.620 403 A CB -0.838 18.311 19.000 0.248 0.000 0.822 403 A HN 0.273 nan 8.150 nan 0.000 0.443 404 L N -1.600 119.676 121.223 0.089 0.000 2.093 404 L HA -0.190 4.324 4.340 0.290 0.000 0.208 404 L C 2.606 179.516 176.870 0.068 0.000 1.085 404 L CA 1.740 56.611 54.840 0.052 0.000 0.755 404 L CB -0.623 41.443 42.059 0.012 0.000 0.904 404 L HN 0.673 nan 8.230 nan 0.000 0.435 405 H N 0.463 119.531 119.070 -0.004 0.000 2.321 405 H HA -0.234 4.497 4.556 0.290 0.000 0.300 405 H C 2.338 177.683 175.328 0.028 0.000 1.087 405 H CA 2.105 58.147 56.048 -0.010 0.000 1.319 405 H CB 0.123 29.853 29.762 -0.053 0.000 1.379 405 H HN 0.099 nan 8.280 nan 0.000 0.501 406 K N -0.187 120.293 120.400 0.133 0.000 2.147 406 K HA -0.166 4.328 4.320 0.290 0.000 0.205 406 K C 2.351 178.954 176.600 0.004 0.000 1.049 406 K CA 1.487 57.816 56.287 0.070 0.000 0.936 406 K CB -0.144 32.445 32.500 0.148 0.000 0.722 406 K HN 0.416 nan 8.250 nan 0.000 0.446 407 M N 1.001 120.615 119.600 0.023 0.000 2.132 407 M HA -0.221 4.434 4.480 0.290 0.000 0.263 407 M C 2.188 178.471 176.300 -0.027 0.000 1.065 407 M CA 1.943 57.250 55.300 0.011 0.000 1.122 407 M CB -0.079 32.539 32.600 0.030 0.000 1.365 407 M HN 0.184 nan 8.290 nan 0.000 0.411 408 Q N 0.334 120.097 119.800 -0.061 0.000 2.119 408 Q HA -0.148 4.366 4.340 0.290 0.000 0.201 408 Q C 1.708 177.640 176.000 -0.113 0.000 0.972 408 Q CA 1.841 57.594 55.803 -0.083 0.000 0.847 408 Q CB -0.613 28.069 28.738 -0.093 0.000 0.903 408 Q HN 0.501 nan 8.270 nan 0.000 0.433 409 R N -0.282 120.114 120.500 -0.173 0.000 2.115 409 R HA -0.036 4.478 4.340 0.290 0.000 0.230 409 R C 2.069 178.328 176.300 -0.069 0.000 1.111 409 R CA 1.767 57.778 56.100 -0.147 0.000 0.976 409 R CB -0.228 29.968 30.300 -0.173 0.000 0.870 409 R HN 0.396 nan 8.270 nan 0.000 0.445 410 T N 0.999 115.525 114.554 -0.047 0.000 2.809 410 T HA 0.024 4.548 4.350 0.290 0.000 0.260 410 T C 1.748 176.439 174.700 -0.016 0.000 1.039 410 T CA 0.817 62.905 62.100 -0.020 0.000 1.141 410 T CB 0.041 68.906 68.868 -0.004 0.000 0.869 410 T HN 0.120 nan 8.240 nan 0.000 0.437 411 L N 0.180 121.393 121.223 -0.017 0.000 2.418 411 L HA 0.171 4.685 4.340 0.290 0.000 0.218 411 L C 0.517 177.377 176.870 -0.015 0.000 1.125 411 L CA 0.334 55.167 54.840 -0.011 0.000 0.835 411 L CB 0.018 42.074 42.059 -0.005 0.000 0.953 411 L HN 0.264 nan 8.230 nan 0.000 0.454 412 c N 1.009 119.593 118.600 -0.026 0.000 3.075 412 c HA 0.259 5.003 4.570 0.290 0.000 0.262 412 c C -0.756 173.316 174.090 -0.031 0.000 1.371 412 c CA -0.986 55.327 56.329 -0.027 0.000 1.594 412 c CB -0.163 42.328 42.510 -0.033 0.000 1.849 412 c HN 0.205 nan 8.230 nan 0.000 0.475 413 P HA -0.144 nan 4.420 nan 0.000 0.228 413 P C 1.007 178.296 177.300 -0.019 0.000 1.151 413 P CA 1.443 64.530 63.100 -0.021 0.000 0.770 413 P CB 0.356 32.048 31.700 -0.013 0.000 0.786 414 Q N -0.306 119.484 119.800 -0.018 0.000 2.376 414 Q HA 0.073 4.587 4.340 0.290 0.000 0.206 414 Q C 0.850 176.839 176.000 -0.018 0.000 0.921 414 Q CA 0.850 56.644 55.803 -0.015 0.000 0.911 414 Q CB 0.347 29.078 28.738 -0.012 0.000 1.032 414 Q HN 0.357 nan 8.270 nan 0.000 0.510 415 T N -3.440 111.100 114.554 -0.023 0.000 2.778 415 T HA 0.255 4.779 4.350 0.290 0.000 0.293 415 T C 0.651 175.331 174.700 -0.034 0.000 1.144 415 T CA -0.313 61.772 62.100 -0.025 0.000 1.010 415 T CB 1.368 70.223 68.868 -0.021 0.000 1.325 415 T HN 0.013 nan 8.240 nan 0.000 0.515 416 T N -2.606 111.928 114.554 -0.033 0.000 3.069 416 T HA 0.338 4.862 4.350 0.290 0.000 0.252 416 T C 0.415 175.094 174.700 -0.034 0.000 1.053 416 T CA -0.284 61.792 62.100 -0.039 0.000 0.964 416 T CB -0.224 68.624 68.868 -0.034 0.000 1.005 416 T HN 0.508 nan 8.240 nan 0.000 0.532 417 K N 0.940 121.323 120.400 -0.029 0.000 2.090 417 K HA 0.366 4.860 4.320 0.290 0.000 0.250 417 K C -0.413 176.172 176.600 -0.024 0.000 1.004 417 K CA -0.959 55.314 56.287 -0.024 0.000 0.919 417 K CB 0.698 33.186 32.500 -0.019 0.000 1.045 417 K HN 0.048 nan 8.250 nan 0.000 0.471 418 L N 4.405 125.616 121.223 -0.020 0.000 2.536 418 L HA 0.034 4.548 4.340 0.290 0.000 0.282 418 L C 0.236 177.098 176.870 -0.013 0.000 1.174 418 L CA 0.096 54.926 54.840 -0.017 0.000 0.989 418 L CB -1.191 40.861 42.059 -0.013 0.000 1.311 418 L HN 0.774 nan 8.230 nan 0.000 0.455 419 c N 2.719 121.310 118.600 -0.015 0.000 2.639 419 c HA 0.203 4.947 4.570 0.290 0.000 0.360 419 c C 1.827 175.913 174.090 -0.006 0.000 1.351 419 c CA -0.832 55.491 56.329 -0.011 0.000 2.408 419 c CB 0.563 43.066 42.510 -0.013 0.000 2.517 419 c HN 0.778 nan 8.230 nan 0.000 0.696 420 D N 1.300 121.697 120.400 -0.004 0.000 2.172 420 D HA -0.152 4.662 4.640 0.290 0.000 0.196 420 D C 2.284 178.585 176.300 0.001 0.000 0.999 420 D CA 2.283 56.283 54.000 -0.001 0.000 0.856 420 D CB -0.638 40.162 40.800 -0.000 0.000 0.934 420 D HN 0.862 nan 8.370 nan 0.000 0.453 421 A N 0.174 122.994 122.820 0.000 0.000 2.076 421 A HA -0.094 4.400 4.320 0.290 0.000 0.220 421 A C 2.027 179.615 177.584 0.005 0.000 1.160 421 A CA 1.008 53.047 52.037 0.003 0.000 0.653 421 A CB -0.303 18.698 19.000 0.001 0.000 0.801 421 A HN 0.183 nan 8.150 nan 0.000 0.455 422 M N -2.002 117.599 119.600 0.002 0.000 2.405 422 M HA 0.124 4.778 4.480 0.290 0.000 0.292 422 M C 1.242 177.545 176.300 0.006 0.000 1.111 422 M CA 0.050 55.353 55.300 0.005 0.000 0.979 422 M CB 0.520 33.119 32.600 -0.001 0.000 1.426 422 M HN 0.156 nan 8.290 nan 0.000 0.509 423 K N 1.775 122.179 120.400 0.006 0.000 2.097 423 K HA 0.010 4.505 4.320 0.290 0.000 0.206 423 K C 0.710 177.316 176.600 0.011 0.000 1.049 423 K CA 0.962 57.252 56.287 0.006 0.000 0.933 423 K CB -0.011 32.493 32.500 0.006 0.000 0.717 423 K HN 0.479 nan 8.250 nan 0.000 0.442 424 I N -0.610 119.969 120.570 0.015 0.000 2.405 424 I HA 0.292 4.637 4.170 0.290 0.000 0.280 424 I C -0.825 175.308 176.117 0.026 0.000 1.027 424 I CA -0.826 60.487 61.300 0.021 0.000 1.161 424 I CB 0.966 38.979 38.000 0.022 0.000 1.300 424 I HN -0.216 nan 8.210 nan 0.000 0.463 425 L N 4.870 126.110 121.223 0.028 0.000 2.453 425 L HA 0.157 4.671 4.340 0.290 0.000 0.272 425 L C 0.452 177.352 176.870 0.051 0.000 1.182 425 L CA 0.174 55.036 54.840 0.036 0.000 0.858 425 L CB 0.473 42.553 42.059 0.035 0.000 1.120 425 L HN 0.666 nan 8.230 nan 0.000 0.474 426 D N 2.511 122.947 120.400 0.060 0.000 2.468 426 D HA 0.107 4.921 4.640 0.290 0.000 0.218 426 D C 1.133 177.503 176.300 0.116 0.000 1.155 426 D CA -0.133 53.914 54.000 0.078 0.000 0.924 426 D CB 1.493 42.335 40.800 0.069 0.000 1.029 426 D HN 0.656 nan 8.370 nan 0.000 0.515 427 G N 3.883 112.765 108.800 0.137 0.000 2.469 427 G HA2 -0.335 3.799 3.960 0.290 0.000 0.220 427 G HA3 -0.335 3.799 3.960 0.290 0.000 0.220 427 G C 1.424 176.544 174.900 0.367 0.000 1.136 427 G CA 0.938 46.168 45.100 0.217 0.000 0.759 427 G HN 0.508 nan 8.290 nan 0.000 0.562 428 K N 0.129 120.735 120.400 0.344 0.000 2.026 428 K HA -0.094 4.400 4.320 0.290 0.000 0.208 428 K C 2.520 179.223 176.600 0.171 0.000 1.048 428 K CA 1.195 57.651 56.287 0.282 0.000 0.929 428 K CB -0.071 32.557 32.500 0.213 0.000 0.713 428 K HN 0.023 nan 8.250 nan 0.000 0.439 429 K N 0.848 121.331 120.400 0.138 0.000 2.057 429 K HA -0.142 4.353 4.320 0.290 0.000 0.206 429 K C 2.130 178.798 176.600 0.113 0.000 1.050 429 K CA 0.840 57.187 56.287 0.100 0.000 0.935 429 K CB -0.555 31.991 32.500 0.075 0.000 0.715 429 K HN 0.173 nan 8.250 nan 0.000 0.439 430 L N 0.587 121.893 121.223 0.139 0.000 2.043 430 L HA -0.233 4.281 4.340 0.290 0.000 0.212 430 L C 2.297 179.275 176.870 0.181 0.000 1.075 430 L CA 1.776 56.699 54.840 0.138 0.000 0.752 430 L CB -0.842 41.293 42.059 0.127 0.000 0.891 430 L HN 0.179 nan 8.230 nan 0.000 0.432 431 Y N 0.600 120.956 120.300 0.092 0.000 2.200 431 Y HA -0.100 4.624 4.550 0.290 0.000 0.290 431 Y C 1.360 177.278 175.900 0.029 0.000 1.137 431 Y CA 1.388 59.534 58.100 0.076 0.000 1.163 431 Y CB 0.016 38.425 38.460 -0.085 0.000 0.988 431 Y HN 0.062 nan 8.280 nan 0.000 0.518 432 K N 1.564 121.990 120.400 0.043 0.000 3.006 432 K HA 0.032 4.526 4.320 0.290 0.000 0.262 432 K C 0.076 176.665 176.600 -0.018 0.000 1.289 432 K CA 0.610 56.873 56.287 -0.041 0.000 1.245 432 K CB 0.270 32.781 32.500 0.019 0.000 1.614 432 K HN 0.583 nan 8.250 nan 0.000 0.322 433 E N -1.211 118.977 120.200 -0.020 0.000 2.145 433 E HA -0.086 4.438 4.350 0.290 0.000 0.199 433 E C 0.714 177.356 176.600 0.070 0.000 1.006 433 E CA -0.028 56.392 56.400 0.033 0.000 1.418 433 E CB -0.180 29.561 29.700 0.069 0.000 3.464 433 E HN 0.212 nan 8.360 nan 0.000 1.000 434 Y N 1.246 121.475 120.300 -0.120 0.000 2.397 434 Y HA 0.303 5.027 4.550 0.290 0.000 0.292 434 Y C 1.486 177.276 175.900 -0.184 0.000 1.115 434 Y CA 1.137 59.161 58.100 -0.126 0.000 1.208 434 Y CB 0.045 38.388 38.460 -0.196 0.000 1.046 434 Y HN 0.125 nan 8.280 nan 0.000 0.552 435 L N -0.163 120.715 121.223 -0.575 0.000 2.141 435 L HA -0.185 4.329 4.340 0.290 0.000 0.209 435 L C 1.737 178.486 176.870 -0.200 0.000 1.094 435 L CA 1.090 55.590 54.840 -0.567 0.000 0.763 435 L CB -0.320 41.429 42.059 -0.516 0.000 0.908 435 L HN 0.237 nan 8.230 nan 0.000 0.437 436 L N -0.752 120.395 121.223 -0.128 0.000 2.591 436 L HA 0.032 4.547 4.340 0.290 0.000 0.228 436 L C 0.708 177.571 176.870 -0.013 0.000 1.133 436 L CA -0.255 54.554 54.840 -0.051 0.000 0.880 436 L CB -0.365 41.671 42.059 -0.038 0.000 1.033 436 L HN -0.005 nan 8.230 nan 0.000 0.450 437 K N 2.065 122.470 120.400 0.009 0.000 2.401 437 K HA 0.364 4.858 4.320 0.290 0.000 0.278 437 K C -0.679 175.903 176.600 -0.030 0.000 1.018 437 K CA 0.499 56.812 56.287 0.043 0.000 0.981 437 K CB 0.371 32.962 32.500 0.153 0.000 0.933 437 K HN 0.039 nan 8.250 nan 0.000 0.477 438 I N 4.987 125.524 120.570 -0.055 0.000 2.586 438 I HA 0.218 4.562 4.170 0.290 0.000 0.288 438 I C -0.852 175.187 176.117 -0.130 0.000 1.147 438 I CA -0.747 60.492 61.300 -0.102 0.000 1.047 438 I CB 1.802 39.760 38.000 -0.070 0.000 1.244 438 I HN 0.638 nan 8.210 nan 0.000 0.429 439 Q N 6.440 126.129 119.800 -0.185 0.000 2.482 439 Q HA 0.343 4.857 4.340 0.290 0.000 0.286 439 Q C -1.808 174.105 176.000 -0.144 0.000 1.007 439 Q CA -0.738 54.933 55.803 -0.219 0.000 0.801 439 Q CB 2.763 31.159 28.738 -0.571 0.000 1.455 439 Q HN 0.467 nan 8.270 nan 0.000 0.398 440 F N 2.241 122.077 119.950 -0.189 0.000 2.543 440 F HA 0.282 4.983 4.527 0.290 0.000 0.375 440 F C -0.088 175.601 175.800 -0.185 0.000 1.075 440 F CA 0.290 58.192 58.000 -0.164 0.000 1.225 440 F CB 0.690 39.606 39.000 -0.141 0.000 1.099 440 F HN 0.535 nan 8.300 nan 0.000 0.561 441 T N 6.403 120.412 114.554 -0.909 0.000 2.903 441 T HA 0.194 4.719 4.350 0.290 0.000 0.299 441 T C 0.439 174.393 174.700 -1.243 0.000 1.041 441 T CA 0.496 62.062 62.100 -0.890 0.000 1.138 441 T CB -0.154 68.342 68.868 -0.621 0.000 1.040 441 T HN 0.996 nan 8.240 nan 0.000 0.524 442 A N 6.327 128.611 122.820 -0.893 0.000 2.610 442 A HA 0.055 4.549 4.320 0.290 0.000 0.250 442 A C -0.367 176.528 177.584 -1.148 0.000 0.978 442 A CA -0.789 50.547 52.037 -1.168 0.000 0.827 442 A CB -0.526 17.630 19.000 -1.406 0.000 0.867 442 A HN 0.681 nan 8.150 nan 0.000 0.495 443 P HA -0.262 nan 4.420 nan 0.000 0.225 443 P C 0.571 177.663 177.300 -0.348 0.000 1.155 443 P CA 1.948 64.736 63.100 -0.519 0.000 0.863 443 P CB -0.314 31.071 31.700 -0.525 0.000 0.774 444 F N -2.021 117.870 119.950 -0.099 0.000 2.708 444 F HA 0.014 4.715 4.527 0.290 0.000 0.299 444 F C 1.137 176.908 175.800 -0.048 0.000 1.289 444 F CA -0.147 57.842 58.000 -0.019 0.000 1.444 444 F CB -0.824 38.192 39.000 0.028 0.000 1.086 444 F HN -0.034 nan 8.300 nan 0.000 0.528 445 N N 1.952 120.665 118.700 0.021 0.000 2.519 445 N HA 0.190 5.104 4.740 0.290 0.000 0.286 445 N C -2.982 172.619 175.510 0.151 0.000 1.079 445 N CA -1.744 51.318 53.050 0.020 0.000 0.878 445 N CB 2.249 40.652 38.487 -0.140 0.000 1.375 445 N HN -0.174 nan 8.380 nan 0.000 0.514 446 P HA 0.058 nan 4.420 nan 0.000 0.270 446 P C 0.016 177.337 177.300 0.034 0.000 1.223 446 P CA 0.070 63.203 63.100 0.055 0.000 0.785 446 P CB 0.663 32.373 31.700 0.016 0.000 0.923 447 N N 1.096 119.785 118.700 -0.019 0.000 6.461 447 N HA -0.267 4.647 4.740 0.290 0.000 0.395 447 N C -0.487 174.988 175.510 -0.058 0.000 0.932 447 N CA 1.536 54.547 53.050 -0.065 0.000 1.356 447 N CB -1.408 37.043 38.487 -0.060 0.000 0.799 447 N HN 0.641 nan 8.380 nan 0.000 0.402 448 K N -2.331 118.017 120.400 -0.087 0.000 2.612 448 K HA 0.248 4.742 4.320 0.290 0.000 0.199 448 K C 1.262 177.831 176.600 -0.051 0.000 1.520 448 K CA 0.175 56.425 56.287 -0.061 0.000 1.039 448 K CB 0.676 33.040 32.500 -0.227 0.000 1.286 448 K HN 0.561 nan 8.250 nan 0.000 0.622 449 G N 1.298 110.062 108.800 -0.061 0.000 2.426 449 G HA2 -0.066 4.068 3.960 0.290 0.000 0.214 449 G HA3 -0.066 4.068 3.960 0.290 0.000 0.214 449 G C 1.099 175.971 174.900 -0.047 0.000 1.156 449 G CA 0.584 45.652 45.100 -0.054 0.000 0.802 449 G HN 0.226 nan 8.290 nan 0.000 0.534 450 A N 1.069 123.857 122.820 -0.054 0.000 2.604 450 A HA 0.342 4.836 4.320 0.290 0.000 0.248 450 A C 0.645 178.200 177.584 -0.048 0.000 1.466 450 A CA 0.283 52.285 52.037 -0.058 0.000 1.222 450 A CB -0.758 18.188 19.000 -0.090 0.000 0.945 450 A HN 0.324 nan 8.150 nan 0.000 0.600 451 D N 0.569 120.948 120.400 -0.035 0.000 2.980 451 D HA -0.158 4.657 4.640 0.290 0.000 0.218 451 D C 0.460 176.743 176.300 -0.029 0.000 1.225 451 D CA 1.191 55.174 54.000 -0.028 0.000 0.804 451 D CB -0.901 39.881 40.800 -0.030 0.000 0.906 451 D HN 0.597 nan 8.370 nan 0.000 0.396 452 S N 1.468 117.165 115.700 -0.005 0.000 2.519 452 S HA 0.349 4.993 4.470 0.290 0.000 0.245 452 S C 0.931 175.517 174.600 -0.024 0.000 1.152 452 S CA -0.875 57.315 58.200 -0.017 0.000 1.175 452 S CB -0.470 62.749 63.200 0.032 0.000 0.829 452 S HN 0.482 nan 8.310 nan 0.000 0.472 453 I N -0.575 119.970 120.570 -0.042 0.000 2.392 453 I HA 0.760 5.104 4.170 0.290 0.000 0.295 453 I C -0.156 175.877 176.117 -0.140 0.000 0.985 453 I CA -1.445 59.811 61.300 -0.074 0.000 1.221 453 I CB 1.838 39.807 38.000 -0.052 0.000 1.366 453 I HN 0.063 nan 8.210 nan 0.000 0.467 454 V N 4.538 124.335 119.914 -0.194 0.000 2.439 454 V HA 0.762 5.056 4.120 0.290 0.000 0.282 454 V C -0.267 175.613 176.094 -0.357 0.000 1.039 454 V CA -0.054 62.088 62.300 -0.263 0.000 0.913 454 V CB 0.885 32.569 31.823 -0.230 0.000 0.983 454 V HN 1.138 nan 8.190 nan 0.000 0.460 455 K N 4.075 124.156 120.400 -0.532 0.000 2.580 455 K HA 0.703 5.197 4.320 0.290 0.000 0.288 455 K C -1.784 174.303 176.600 -0.855 0.000 1.041 455 K CA -0.950 54.990 56.287 -0.577 0.000 0.855 455 K CB 1.467 33.819 32.500 -0.246 0.000 1.543 455 K HN 0.474 nan 8.250 nan 0.000 0.388 456 F N 0.322 120.194 119.950 -0.129 0.000 2.599 456 F HA 0.345 5.046 4.527 0.289 0.000 0.311 456 F C -0.255 175.505 175.800 -0.067 0.000 1.076 456 F CA -0.780 57.156 58.000 -0.106 0.000 0.937 456 F CB 1.795 40.672 39.000 -0.206 0.000 1.282 456 F HN 0.508 nan 8.300 nan 0.000 0.460 457 D N -0.298 120.226 120.400 0.205 0.000 2.312 457 D HA 0.100 4.915 4.640 0.290 0.000 0.244 457 D C 1.369 177.690 176.300 0.035 0.000 1.328 457 D CA 0.555 54.643 54.000 0.146 0.000 0.965 457 D CB 0.471 41.456 40.800 0.310 0.000 1.140 457 D HN 0.694 nan 8.370 nan 0.000 0.523 458 T N -2.488 111.977 114.554 -0.148 0.000 3.085 458 T HA -0.038 4.486 4.350 0.290 0.000 0.263 458 T C 1.335 175.824 174.700 -0.351 0.000 1.127 458 T CA 0.676 62.586 62.100 -0.316 0.000 1.103 458 T CB -0.357 68.207 68.868 -0.507 0.000 0.921 458 T HN 0.281 nan 8.240 nan 0.000 0.510 459 F N 1.382 121.385 119.950 0.089 0.000 2.749 459 F HA 0.478 5.180 4.527 0.293 0.000 0.300 459 F C 1.977 177.868 175.800 0.152 0.000 1.103 459 F CA -0.116 57.954 58.000 0.117 0.000 1.342 459 F CB -0.035 39.035 39.000 0.116 0.000 1.098 459 F HN 0.342 nan 8.300 nan 0.000 0.586 460 G N 0.395 109.341 108.800 0.244 0.000 2.132 460 G HA2 -0.224 3.910 3.960 0.290 0.000 0.234 460 G HA3 -0.224 3.910 3.960 0.290 0.000 0.234 460 G C -0.300 174.779 174.900 0.299 0.000 0.989 460 G CA -0.108 45.084 45.100 0.153 0.000 0.676 460 G HN 0.276 nan 8.290 nan 0.000 0.522 461 D N -0.021 120.597 120.400 0.362 0.000 2.387 461 D HA 0.603 5.417 4.640 0.290 0.000 0.255 461 D C 1.055 177.524 176.300 0.281 0.000 1.081 461 D CA 0.551 54.752 54.000 0.336 0.000 0.994 461 D CB 1.212 42.210 40.800 0.329 0.000 1.127 461 D HN 0.342 nan 8.370 nan 0.000 0.513 462 G N -0.356 108.563 108.800 0.198 0.000 2.568 462 G HA2 0.426 4.561 3.960 0.290 0.000 0.293 462 G HA3 0.426 4.561 3.960 0.290 0.000 0.293 462 G C -0.041 174.904 174.900 0.076 0.000 1.347 462 G CA -0.546 44.611 45.100 0.095 0.000 1.039 462 G HN 0.196 nan 8.290 nan 0.000 0.523 463 M N 0.939 120.555 119.600 0.025 0.000 2.211 463 M HA 0.251 4.906 4.480 0.290 0.000 0.356 463 M C 0.982 177.232 176.300 -0.084 0.000 1.216 463 M CA -0.843 54.443 55.300 -0.023 0.000 1.134 463 M CB 0.623 33.209 32.600 -0.024 0.000 1.564 463 M HN 0.481 nan 8.290 nan 0.000 0.463 464 G N 5.260 113.952 108.800 -0.179 0.000 2.821 464 G HA2 0.304 4.438 3.960 0.290 0.000 0.289 464 G HA3 0.304 4.438 3.960 0.290 0.000 0.289 464 G C 0.010 174.870 174.900 -0.066 0.000 0.771 464 G CA -0.477 44.516 45.100 -0.179 0.000 1.908 464 G HN 0.469 nan 8.290 nan 0.000 0.539 465 R N 1.664 121.984 120.500 -0.299 0.000 2.513 465 R HA 0.450 4.964 4.340 0.290 0.000 0.301 465 R C -1.398 174.723 176.300 -0.298 0.000 0.968 465 R CA -0.821 55.225 56.100 -0.090 0.000 0.872 465 R CB 1.479 31.777 30.300 -0.004 0.000 1.177 465 R HN 0.425 nan 8.270 nan 0.000 0.444 466 Y N 0.209 120.699 120.300 0.317 0.000 2.602 466 Y HA 0.471 5.201 4.550 0.300 0.000 0.342 466 Y C 0.326 176.374 175.900 0.246 0.000 1.029 466 Y CA -1.127 57.128 58.100 0.259 0.000 1.080 466 Y CB 1.734 40.326 38.460 0.219 0.000 1.284 466 Y HN 0.334 nan 8.280 nan 0.000 0.485 467 N N -0.080 118.852 118.700 0.386 0.000 2.319 467 N HA 0.604 5.519 4.740 0.290 0.000 0.305 467 N C -1.541 174.066 175.510 0.163 0.000 1.103 467 N CA -0.598 52.575 53.050 0.205 0.000 0.815 467 N CB 2.378 40.941 38.487 0.126 0.000 1.288 467 N HN 0.316 nan 8.380 nan 0.000 0.493 468 V N 2.285 122.157 119.914 -0.070 0.000 2.427 468 V HA 0.552 4.847 4.120 0.290 0.000 0.286 468 V C -0.536 175.374 176.094 -0.307 0.000 1.034 468 V CA -0.499 61.778 62.300 -0.037 0.000 0.893 468 V CB 0.347 32.163 31.823 -0.011 0.000 0.982 468 V HN 0.424 nan 8.190 nan 0.000 0.452 469 F N 2.229 122.184 119.950 0.008 0.000 2.579 469 F HA 0.513 5.213 4.527 0.287 0.000 0.324 469 F C 0.269 176.072 175.800 0.004 0.000 1.058 469 F CA -0.729 57.288 58.000 0.028 0.000 0.944 469 F CB 1.831 40.874 39.000 0.071 0.000 1.245 469 F HN 0.464 nan 8.300 nan 0.000 0.477 470 N N 1.587 120.378 118.700 0.153 0.000 2.346 470 N HA 0.402 5.316 4.740 0.290 0.000 0.289 470 N C -1.866 173.609 175.510 -0.058 0.000 1.027 470 N CA -0.719 52.308 53.050 -0.039 0.000 0.864 470 N CB 1.436 39.801 38.487 -0.204 0.000 1.370 470 N HN 0.546 nan 8.380 nan 0.000 0.481 471 L N 3.510 124.646 121.223 -0.144 0.000 2.407 471 L HA 0.252 4.766 4.340 0.290 0.000 0.282 471 L C -0.214 176.501 176.870 -0.260 0.000 1.110 471 L CA 0.528 55.193 54.840 -0.292 0.000 0.863 471 L CB 0.209 42.135 42.059 -0.222 0.000 1.207 471 L HN 0.597 nan 8.230 nan 0.000 0.454 472 Q N 2.919 122.591 119.800 -0.214 0.000 2.576 472 Q HA 0.401 4.915 4.340 0.290 0.000 0.249 472 Q C -0.357 175.587 176.000 -0.094 0.000 1.041 472 Q CA -0.686 55.021 55.803 -0.161 0.000 0.928 472 Q CB 1.602 30.178 28.738 -0.270 0.000 1.302 472 Q HN 0.612 nan 8.270 nan 0.000 0.504 473 Q N -0.006 119.750 119.800 -0.074 0.000 1.921 473 Q HA -0.024 4.490 4.340 0.290 0.000 0.192 473 Q C 1.059 176.965 176.000 -0.157 0.000 0.755 473 Q CA 0.960 56.555 55.803 -0.346 0.000 0.904 473 Q CB 0.465 28.645 28.738 -0.929 0.000 1.222 473 Q HN 0.958 nan 8.270 nan 0.000 0.417 474 T N -1.310 113.241 114.554 -0.005 0.000 2.719 474 T HA -0.249 4.276 4.350 0.290 0.000 0.254 474 T C 1.297 175.992 174.700 -0.008 0.000 1.106 474 T CA 2.147 64.270 62.100 0.040 0.000 1.146 474 T CB -1.103 67.809 68.868 0.074 0.000 0.839 474 T HN 0.382 nan 8.240 nan 0.000 0.473 475 G N -0.019 108.766 108.800 -0.024 0.000 3.639 475 G HA2 0.474 4.608 3.960 0.290 0.000 0.279 475 G HA3 0.474 4.608 3.960 0.290 0.000 0.279 475 G C 1.193 176.080 174.900 -0.022 0.000 1.312 475 G CA -0.058 45.033 45.100 -0.014 0.000 1.355 475 G HN 1.400 nan 8.290 nan 0.000 0.595 476 G N 0.171 108.941 108.800 -0.050 0.000 2.507 476 G HA2 -0.336 3.798 3.960 0.290 0.000 0.240 476 G HA3 -0.336 3.798 3.960 0.290 0.000 0.240 476 G C 0.699 175.586 174.900 -0.021 0.000 1.119 476 G CA 0.810 45.889 45.100 -0.035 0.000 0.664 476 G HN 0.796 nan 8.290 nan 0.000 0.516 477 K N 0.339 120.735 120.400 -0.006 0.000 2.130 477 K HA 0.574 5.068 4.320 0.290 0.000 0.268 477 K C -0.615 175.998 176.600 0.022 0.000 0.983 477 K CA -0.849 55.486 56.287 0.079 0.000 0.893 477 K CB 0.575 33.120 32.500 0.075 0.000 1.066 477 K HN 0.127 nan 8.250 nan 0.000 0.450 478 Y N 1.026 121.345 120.300 0.032 0.000 2.304 478 Y HA 0.236 4.959 4.550 0.288 0.000 0.328 478 Y C 0.183 176.060 175.900 -0.038 0.000 1.123 478 Y CA 0.097 58.203 58.100 0.009 0.000 1.218 478 Y CB 1.711 40.179 38.460 0.014 0.000 1.207 478 Y HN 0.497 nan 8.280 nan 0.000 0.495 479 S N 0.885 116.592 115.700 0.011 0.000 2.588 479 S HA 0.475 5.120 4.470 0.290 0.000 0.269 479 S C -1.869 172.654 174.600 -0.130 0.000 1.157 479 S CA -1.073 57.117 58.200 -0.017 0.000 0.824 479 S CB 0.926 64.152 63.200 0.042 0.000 1.126 479 S HN 0.373 nan 8.310 nan 0.000 0.464 480 Y N 1.257 121.610 120.300 0.089 0.000 2.323 480 Y HA 0.658 5.380 4.550 0.287 0.000 0.331 480 Y C -0.142 175.869 175.900 0.185 0.000 1.092 480 Y CA -0.661 57.519 58.100 0.133 0.000 1.150 480 Y CB 0.926 39.443 38.460 0.096 0.000 1.200 480 Y HN 0.453 nan 8.280 nan 0.000 0.472 481 L N 4.332 125.716 121.223 0.269 0.000 2.362 481 L HA 0.470 4.985 4.340 0.290 0.000 0.275 481 L C -0.536 176.337 176.870 0.005 0.000 0.998 481 L CA -1.068 53.840 54.840 0.114 0.000 0.820 481 L CB 1.404 43.426 42.059 -0.062 0.000 1.270 481 L HN 0.550 nan 8.230 nan 0.000 0.415 482 K N 3.641 123.945 120.400 -0.160 0.000 2.416 482 K HA 0.309 4.803 4.320 0.290 0.000 0.283 482 K C 0.227 176.655 176.600 -0.287 0.000 1.037 482 K CA 0.317 56.278 56.287 -0.544 0.000 0.995 482 K CB 0.629 32.848 32.500 -0.468 0.000 0.938 482 K HN 0.667 nan 8.250 nan 0.000 0.475 483 V N 0.668 120.413 119.914 -0.281 0.000 3.252 483 V HA 0.519 4.813 4.120 0.290 0.000 0.320 483 V C 0.255 176.283 176.094 -0.111 0.000 1.459 483 V CA 0.316 62.523 62.300 -0.155 0.000 1.095 483 V CB -0.003 31.734 31.823 -0.144 0.000 0.997 483 V HN 0.906 nan 8.190 nan 0.000 0.469 484 G N 0.070 108.803 108.800 -0.111 0.000 2.327 484 G HA2 0.503 4.637 3.960 0.290 0.000 0.291 484 G HA3 0.503 4.637 3.960 0.290 0.000 0.291 484 G C -1.323 173.619 174.900 0.070 0.000 1.290 484 G CA -0.058 45.019 45.100 -0.038 0.000 0.857 484 G HN 1.324 nan 8.290 nan 0.000 0.520 485 H N -2.566 116.495 119.070 -0.015 0.000 2.987 485 H HA 0.563 5.295 4.556 0.294 0.000 0.316 485 H C -2.338 173.102 175.328 0.186 0.000 1.380 485 H CA -1.210 54.883 56.048 0.075 0.000 1.160 485 H CB 1.339 31.120 29.762 0.031 0.000 1.865 485 H HN 0.943 nan 8.280 nan 0.000 0.521 486 W N 1.289 122.689 121.300 0.166 0.000 2.715 486 W HA 0.660 5.496 4.660 0.293 0.000 0.331 486 W C -0.742 175.903 176.519 0.211 0.000 1.031 486 W CA 0.180 57.601 57.345 0.128 0.000 1.237 486 W CB 1.814 31.364 29.460 0.151 0.000 1.378 486 W HN 0.897 nan 8.180 nan 0.000 0.454 487 A N 2.931 125.533 122.820 -0.363 0.000 1.988 487 A HA 0.235 4.729 4.320 0.290 0.000 0.198 487 A C 1.184 178.267 177.584 -0.835 0.000 1.507 487 A CA 1.008 52.854 52.037 -0.318 0.000 0.901 487 A CB 0.412 19.322 19.000 -0.150 0.000 1.007 487 A HN 0.672 nan 8.150 nan 0.000 0.502 488 E N -1.568 117.894 120.200 -1.229 0.000 2.552 488 E HA 0.067 4.591 4.350 0.290 0.000 0.189 488 E C -0.383 175.656 176.600 -0.934 0.000 0.970 488 E CA 0.782 56.561 56.400 -1.035 0.000 1.571 488 E CB 0.874 30.337 29.700 -0.395 0.000 2.223 488 E HN 0.534 nan 8.360 nan 0.000 1.018 489 T N -0.711 113.307 114.554 -0.893 0.000 2.903 489 T HA 0.540 5.064 4.350 0.290 0.000 0.299 489 T C -0.534 173.864 174.700 -0.503 0.000 1.093 489 T CA -0.887 60.936 62.100 -0.462 0.000 1.002 489 T CB 2.026 70.752 68.868 -0.235 0.000 1.127 489 T HN 0.058 nan 8.240 nan 0.000 0.488 490 L N 1.517 122.676 121.223 -0.107 0.000 2.452 490 L HA 0.713 5.227 4.340 0.290 0.000 0.267 490 L C 0.117 176.849 176.870 -0.230 0.000 1.188 490 L CA 0.738 55.578 54.840 0.001 0.000 0.821 490 L CB 1.198 43.300 42.059 0.071 0.000 1.102 490 L HN 1.012 nan 8.230 nan 0.000 0.470 491 S N 5.218 120.726 115.700 -0.321 0.000 2.592 491 S HA 0.759 5.403 4.470 0.290 0.000 0.275 491 S C -1.472 172.893 174.600 -0.391 0.000 1.169 491 S CA -0.601 57.338 58.200 -0.436 0.000 0.958 491 S CB 0.304 63.091 63.200 -0.688 0.000 1.095 491 S HN 0.995 nan 8.310 nan 0.000 0.471 492 L N 1.911 122.955 121.223 -0.299 0.000 2.731 492 L HA 0.615 5.129 4.340 0.290 0.000 0.256 492 L C -1.720 175.076 176.870 -0.125 0.000 0.947 492 L CA -0.968 53.760 54.840 -0.188 0.000 0.914 492 L CB 1.895 43.850 42.059 -0.173 0.000 1.470 492 L HN 0.614 nan 8.230 nan 0.000 0.421 493 D N 2.572 122.944 120.400 -0.047 0.000 2.428 493 D HA 0.189 5.003 4.640 0.290 0.000 0.221 493 D C 1.023 177.356 176.300 0.056 0.000 1.123 493 D CA -0.515 53.489 54.000 0.006 0.000 0.869 493 D CB 2.068 42.876 40.800 0.013 0.000 1.032 493 D HN 0.449 nan 8.370 nan 0.000 0.506 494 V N 2.379 122.373 119.914 0.133 0.000 2.546 494 V HA -0.283 4.011 4.120 0.290 0.000 0.254 494 V C 1.774 177.999 176.094 0.218 0.000 1.076 494 V CA 1.710 64.176 62.300 0.276 0.000 1.087 494 V CB -0.422 31.677 31.823 0.460 0.000 0.674 494 V HN 0.546 nan 8.190 nan 0.000 0.470 495 D N 0.749 121.242 120.400 0.155 0.000 2.144 495 D HA -0.110 4.704 4.640 0.290 0.000 0.199 495 D C 2.321 178.684 176.300 0.106 0.000 0.984 495 D CA 1.821 55.902 54.000 0.134 0.000 0.834 495 D CB -0.135 40.727 40.800 0.103 0.000 0.955 495 D HN 0.663 nan 8.370 nan 0.000 0.465 496 S N -0.054 115.683 115.700 0.061 0.000 2.607 496 S HA 0.040 4.684 4.470 0.290 0.000 0.224 496 S C 1.064 175.659 174.600 -0.010 0.000 0.969 496 S CA -0.205 58.016 58.200 0.035 0.000 0.927 496 S CB -0.228 62.963 63.200 -0.016 0.000 0.772 496 S HN 0.123 nan 8.310 nan 0.000 0.533 497 I N 2.899 123.431 120.570 -0.063 0.000 2.441 497 I HA 0.217 4.562 4.170 0.290 0.000 0.287 497 I C -0.179 175.796 176.117 -0.238 0.000 1.049 497 I CA -0.390 60.725 61.300 -0.308 0.000 1.381 497 I CB 0.368 37.980 38.000 -0.647 0.000 1.409 497 I HN 0.144 nan 8.210 nan 0.000 0.523 498 H N 4.885 123.653 119.070 -0.504 0.000 2.519 498 H HA 0.327 5.056 4.556 0.288 0.000 0.316 498 H C -0.876 174.178 175.328 -0.457 0.000 1.065 498 H CA -0.913 54.937 56.048 -0.330 0.000 1.264 498 H CB 0.601 30.242 29.762 -0.201 0.000 1.413 498 H HN 0.430 nan 8.280 nan 0.000 0.465 499 W N 0.891 122.222 121.300 0.051 0.000 2.367 499 W HA 0.392 5.225 4.660 0.288 0.000 0.369 499 W C 0.635 177.210 176.519 0.093 0.000 1.276 499 W CA -0.893 56.459 57.345 0.013 0.000 1.415 499 W CB 0.756 30.236 29.460 0.033 0.000 1.306 499 W HN 0.349 nan 8.180 nan 0.000 0.669 500 S N 1.315 117.246 115.700 0.386 0.000 2.422 500 S HA 0.433 5.077 4.470 0.290 0.000 0.283 500 S C 0.636 175.411 174.600 0.291 0.000 1.163 500 S CA 0.558 58.987 58.200 0.381 0.000 1.054 500 S CB -0.271 63.073 63.200 0.241 0.000 0.967 500 S HN 1.026 nan 8.310 nan 0.000 0.499 501 R N 3.954 124.629 120.500 0.293 0.000 3.390 501 R HA -0.152 4.362 4.340 0.290 0.000 0.280 501 R C 0.427 176.823 176.300 0.159 0.000 1.126 501 R CA 1.009 57.206 56.100 0.162 0.000 0.757 501 R CB -3.416 26.937 30.300 0.088 0.000 1.296 501 R HN 1.043 nan 8.270 nan 0.000 0.431 502 N N -1.856 116.982 118.700 0.229 0.000 2.604 502 N HA -0.181 4.733 4.740 0.290 0.000 0.246 502 N C 0.005 175.623 175.510 0.179 0.000 1.190 502 N CA 1.889 55.060 53.050 0.202 0.000 0.738 502 N CB -0.887 37.666 38.487 0.110 0.000 1.125 502 N HN 1.450 nan 8.380 nan 0.000 0.561 503 S N -0.232 115.553 115.700 0.143 0.000 2.532 503 S HA 0.370 5.014 4.470 0.290 0.000 0.299 503 S C -0.236 174.240 174.600 -0.207 0.000 1.105 503 S CA -0.680 57.528 58.200 0.013 0.000 1.018 503 S CB 2.022 65.216 63.200 -0.010 0.000 1.021 503 S HN 0.142 nan 8.310 nan 0.000 0.483 504 V N 7.735 127.356 119.914 -0.488 0.000 2.441 504 V HA 0.247 4.541 4.120 0.290 0.000 0.279 504 V C -2.200 173.533 176.094 -0.602 0.000 0.990 504 V CA -1.110 60.480 62.300 -1.184 0.000 1.116 504 V CB -0.386 30.945 31.823 -0.820 0.000 0.977 504 V HN 0.808 nan 8.190 nan 0.000 0.470 505 P HA -0.010 nan 4.420 nan 0.000 0.270 505 P C -0.512 176.809 177.300 0.035 0.000 1.181 505 P CA 0.711 63.687 63.100 -0.206 0.000 0.767 505 P CB 0.164 31.675 31.700 -0.315 0.000 0.799 506 T N 1.564 116.126 114.554 0.013 0.000 2.809 506 T HA 0.403 4.927 4.350 0.290 0.000 0.284 506 T C -0.302 174.451 174.700 0.088 0.000 0.992 506 T CA -0.312 61.857 62.100 0.115 0.000 0.957 506 T CB 0.571 69.478 68.868 0.066 0.000 0.942 506 T HN 0.141 nan 8.240 nan 0.000 0.439 507 S N 3.930 119.756 115.700 0.209 0.000 2.259 507 S HA 0.372 5.016 4.470 0.290 0.000 0.181 507 S C -0.750 174.032 174.600 0.304 0.000 1.589 507 S CA -0.583 57.709 58.200 0.153 0.000 1.234 507 S CB 0.089 63.245 63.200 -0.074 0.000 1.119 507 S HN 0.677 nan 8.310 nan 0.000 0.458 508 Q N 0.858 120.817 119.800 0.266 0.000 2.451 508 Q HA 0.371 4.885 4.340 0.290 0.000 0.281 508 Q C 0.751 176.715 176.000 -0.059 0.000 1.099 508 Q CA -0.852 55.105 55.803 0.256 0.000 0.806 508 Q CB 1.423 30.378 28.738 0.362 0.000 1.419 508 Q HN 0.545 nan 8.270 nan 0.000 0.427 509 c N 1.021 119.381 118.600 -0.400 0.000 2.388 509 c HA -0.089 4.655 4.570 0.290 0.000 0.277 509 c C 0.963 174.509 174.090 -0.906 0.000 1.210 509 c CA 1.101 56.710 56.329 -1.200 0.000 1.743 509 c CB -0.258 41.751 42.510 -0.834 0.000 2.047 509 c HN 0.777 nan 8.230 nan 0.000 0.458 510 S N 0.384 115.451 115.700 -1.055 0.000 2.690 510 S HA 0.448 5.092 4.470 0.290 0.000 0.291 510 S C -0.943 173.237 174.600 -0.700 0.000 1.138 510 S CA -0.520 57.044 58.200 -1.060 0.000 1.013 510 S CB 1.298 63.529 63.200 -1.614 0.000 1.053 510 S HN 0.511 nan 8.310 nan 0.000 0.539 511 D N 2.941 123.104 120.400 -0.394 0.000 2.399 511 D HA 0.254 5.068 4.640 0.290 0.000 0.241 511 D C -2.057 174.301 176.300 0.096 0.000 1.133 511 D CA -0.591 53.342 54.000 -0.113 0.000 0.890 511 D CB 0.089 40.837 40.800 -0.086 0.000 1.201 511 D HN 0.205 nan 8.370 nan 0.000 0.432 512 P HA 0.044 nan 4.420 nan 0.000 0.271 512 P C -0.421 176.993 177.300 0.189 0.000 1.218 512 P CA -0.462 62.805 63.100 0.278 0.000 0.780 512 P CB 0.547 32.334 31.700 0.146 0.000 0.901 513 c N 1.999 120.709 118.600 0.183 0.000 2.644 513 c HA 0.402 5.147 4.570 0.290 0.000 0.417 513 c C 1.454 175.561 174.090 0.029 0.000 1.304 513 c CA -0.218 56.170 56.329 0.098 0.000 2.035 513 c CB -0.269 42.271 42.510 0.049 0.000 2.673 513 c HN 0.661 nan 8.230 nan 0.000 0.602 514 A N 6.010 128.841 122.820 0.019 0.000 2.483 514 A HA 0.348 4.842 4.320 0.290 0.000 0.238 514 A C -0.623 176.951 177.584 -0.016 0.000 1.070 514 A CA -0.487 51.551 52.037 0.001 0.000 0.770 514 A CB -0.051 18.949 19.000 -0.000 0.000 1.008 514 A HN 0.782 nan 8.150 nan 0.000 0.497 515 P HA -0.127 nan 4.420 nan 0.000 0.211 515 P C 0.790 178.073 177.300 -0.029 0.000 1.191 515 P CA 0.914 63.996 63.100 -0.030 0.000 0.909 515 P CB -0.176 31.510 31.700 -0.022 0.000 0.770 516 N N 0.848 119.538 118.700 -0.016 0.000 2.387 516 N HA -0.208 4.706 4.740 0.290 0.000 0.197 516 N C 0.395 175.889 175.510 -0.026 0.000 1.001 516 N CA 1.903 54.946 53.050 -0.012 0.000 0.906 516 N CB -0.153 38.334 38.487 -0.001 0.000 0.961 516 N HN 0.471 nan 8.380 nan 0.000 0.452 517 E N -2.939 117.237 120.200 -0.039 0.000 2.321 517 E HA 0.140 4.665 4.350 0.290 0.000 0.158 517 E C -0.126 176.435 176.600 -0.064 0.000 0.877 517 E CA 0.009 56.373 56.400 -0.059 0.000 1.344 517 E CB -0.618 29.048 29.700 -0.057 0.000 1.630 517 E HN 0.074 nan 8.360 nan 0.000 0.669 518 M N 2.105 121.675 119.600 -0.049 0.000 2.277 518 M HA 0.437 5.091 4.480 0.290 0.000 0.350 518 M C 0.027 176.291 176.300 -0.060 0.000 1.180 518 M CA -0.450 54.825 55.300 -0.040 0.000 1.103 518 M CB 1.308 33.902 32.600 -0.009 0.000 1.577 518 M HN 0.021 nan 8.290 nan 0.000 0.459 519 K N 1.603 121.973 120.400 -0.050 0.000 2.156 519 K HA 0.394 4.888 4.320 0.290 0.000 0.254 519 K C -0.711 175.875 176.600 -0.024 0.000 0.950 519 K CA -0.875 55.372 56.287 -0.066 0.000 0.849 519 K CB 1.599 34.068 32.500 -0.052 0.000 1.100 519 K HN 0.528 nan 8.250 nan 0.000 0.434 520 N N 3.202 121.855 118.700 -0.079 0.000 2.458 520 N HA 0.128 5.043 4.740 0.290 0.000 0.270 520 N C -1.061 174.525 175.510 0.126 0.000 1.102 520 N CA -0.067 52.947 53.050 -0.061 0.000 0.967 520 N CB 0.571 38.836 38.487 -0.370 0.000 1.078 520 N HN 0.545 nan 8.380 nan 0.000 0.471 521 M N 2.982 122.698 119.600 0.193 0.000 2.197 521 M HA 0.218 4.872 4.480 0.290 0.000 0.301 521 M C -0.664 175.768 176.300 0.220 0.000 0.987 521 M CA -0.684 54.721 55.300 0.175 0.000 0.921 521 M CB 1.759 34.432 32.600 0.122 0.000 1.569 521 M HN 0.309 nan 8.290 nan 0.000 0.431 522 Q N 4.262 124.151 119.800 0.148 0.000 2.322 522 Q HA 0.370 4.884 4.340 0.290 0.000 0.256 522 Q C -1.600 174.451 176.000 0.085 0.000 0.960 522 Q CA -1.249 54.638 55.803 0.141 0.000 0.934 522 Q CB 1.297 30.075 28.738 0.067 0.000 1.200 522 Q HN 0.493 nan 8.270 nan 0.000 0.435 523 P HA 0.000 nan 4.420 nan 0.000 0.206 523 P C 0.591 177.910 177.300 0.032 0.000 1.093 523 P CA 0.572 63.701 63.100 0.048 0.000 0.703 523 P CB 0.231 31.955 31.700 0.040 0.000 0.622 524 G N -0.799 108.018 108.800 0.028 0.000 2.762 524 G HA2 0.035 4.169 3.960 0.290 0.000 0.209 524 G HA3 0.035 4.169 3.960 0.290 0.000 0.209 524 G C 0.554 175.469 174.900 0.025 0.000 1.134 524 G CA 0.056 45.168 45.100 0.020 0.000 0.781 524 G HN 0.537 nan 8.290 nan 0.000 0.528 525 D N 0.085 120.508 120.400 0.039 0.000 2.539 525 D HA 0.259 5.073 4.640 0.290 0.000 0.280 525 D C 0.911 177.249 176.300 0.062 0.000 1.208 525 D CA -0.138 53.891 54.000 0.048 0.000 1.088 525 D CB 1.356 42.190 40.800 0.056 0.000 1.149 525 D HN 0.249 nan 8.370 nan 0.000 0.596 526 V N -3.839 116.119 119.914 0.074 0.000 3.159 526 V HA 0.249 4.543 4.120 0.290 0.000 0.333 526 V C 0.729 176.905 176.094 0.138 0.000 1.424 526 V CA -0.470 61.881 62.300 0.085 0.000 1.125 526 V CB -0.712 31.143 31.823 0.053 0.000 1.075 526 V HN 0.638 nan 8.190 nan 0.000 0.482 527 c N -0.970 117.728 118.600 0.162 0.000 2.878 527 c HA 0.419 5.163 4.570 0.290 0.000 0.490 527 c C 1.123 175.347 174.090 0.223 0.000 1.339 527 c CA 0.002 56.455 56.329 0.207 0.000 2.353 527 c CB 0.116 42.738 42.510 0.186 0.000 3.174 527 c HN 0.661 nan 8.230 nan 0.000 0.569 528 c N 1.069 119.744 118.600 0.126 0.000 2.399 528 c HA 0.806 5.550 4.570 0.290 0.000 0.348 528 c C -0.484 173.709 174.090 0.172 0.000 1.183 528 c CA -0.600 55.706 56.329 -0.038 0.000 2.023 528 c CB -0.099 42.318 42.510 -0.155 0.000 2.361 528 c HN 0.800 nan 8.230 nan 0.000 0.521 529 W N 1.017 122.295 121.300 -0.036 0.000 2.988 529 W HA 0.816 5.635 4.660 0.265 0.000 0.355 529 W C -1.593 174.913 176.519 -0.022 0.000 1.233 529 W CA -1.291 56.046 57.345 -0.012 0.000 1.176 529 W CB 0.179 29.649 29.460 0.017 0.000 1.477 529 W HN 0.754 nan 8.180 nan 0.000 0.582 530 I N 0.067 120.775 120.570 0.231 0.000 2.689 530 I HA 0.739 5.083 4.170 0.290 0.000 0.299 530 I C -0.969 175.284 176.117 0.228 0.000 1.059 530 I CA -1.024 60.343 61.300 0.112 0.000 1.055 530 I CB 1.802 39.833 38.000 0.052 0.000 1.243 530 I HN 0.471 nan 8.210 nan 0.000 0.425 531 c N 6.259 124.951 118.600 0.154 0.000 2.273 531 c HA 0.567 5.311 4.570 0.290 0.000 0.328 531 c C 0.189 174.313 174.090 0.057 0.000 1.275 531 c CA -0.477 55.932 56.329 0.133 0.000 1.704 531 c CB 0.058 42.642 42.510 0.123 0.000 2.326 531 c HN 0.445 nan 8.230 nan 0.000 0.517 532 I N 6.701 127.294 120.570 0.038 0.000 2.328 532 I HA 0.297 4.641 4.170 0.290 0.000 0.287 532 I C -1.840 174.265 176.117 -0.020 0.000 1.012 532 I CA -2.957 58.347 61.300 0.006 0.000 1.195 532 I CB 0.927 38.929 38.000 0.002 0.000 1.350 532 I HN 0.377 nan 8.210 nan 0.000 0.464 533 P HA 0.095 nan 4.420 nan 0.000 0.268 533 P C -0.346 176.909 177.300 -0.075 0.000 1.205 533 P CA -0.105 62.969 63.100 -0.044 0.000 0.771 533 P CB 0.901 32.581 31.700 -0.033 0.000 0.858 534 c N 2.499 121.035 118.600 -0.107 0.000 2.362 534 c HA 0.290 5.034 4.570 0.290 0.000 0.363 534 c C 0.909 174.866 174.090 -0.223 0.000 1.220 534 c CA -0.576 55.653 56.329 -0.166 0.000 2.379 534 c CB 0.075 42.474 42.510 -0.185 0.000 2.351 534 c HN 0.543 nan 8.230 nan 0.000 0.582 535 E N 2.720 122.705 120.200 -0.358 0.000 2.398 535 E HA 0.063 4.587 4.350 0.290 0.000 0.263 535 E C -1.378 174.901 176.600 -0.536 0.000 1.046 535 E CA -1.290 54.803 56.400 -0.511 0.000 0.908 535 E CB 0.086 29.169 29.700 -1.028 0.000 0.963 535 E HN 0.455 nan 8.360 nan 0.000 0.431 536 P HA -0.173 nan 4.420 nan 0.000 0.222 536 P C 0.655 177.554 177.300 -0.668 0.000 1.142 536 P CA 1.430 64.386 63.100 -0.239 0.000 0.788 536 P CB -0.147 31.622 31.700 0.115 0.000 0.767 537 Y N -1.571 118.384 120.300 -0.575 0.000 2.524 537 Y HA 0.518 5.243 4.550 0.291 0.000 0.266 537 Y C 0.237 175.871 175.900 -0.445 0.000 1.180 537 Y CA -1.304 56.285 58.100 -0.852 0.000 1.244 537 Y CB -0.586 37.649 38.460 -0.375 0.000 1.125 537 Y HN -0.129 nan 8.280 nan 0.000 0.524 538 E N 1.052 120.938 120.200 -0.524 0.000 2.227 538 E HA 0.362 4.886 4.350 0.290 0.000 0.268 538 E C -1.357 175.158 176.600 -0.142 0.000 0.907 538 E CA -1.295 54.950 56.400 -0.259 0.000 0.786 538 E CB 1.929 31.426 29.700 -0.339 0.000 1.191 538 E HN 0.419 nan 8.360 nan 0.000 0.411 539 Y N -0.577 119.609 120.300 -0.190 0.000 2.659 539 Y HA 0.602 5.327 4.550 0.291 0.000 0.333 539 Y C -0.992 174.844 175.900 -0.106 0.000 1.064 539 Y CA -1.550 56.463 58.100 -0.145 0.000 1.141 539 Y CB 0.610 39.004 38.460 -0.110 0.000 1.316 539 Y HN 0.244 nan 8.280 nan 0.000 0.509 540 L N 2.763 123.851 121.223 -0.224 0.000 2.302 540 L HA 0.260 4.774 4.340 0.290 0.000 0.285 540 L C 0.740 177.376 176.870 -0.391 0.000 1.090 540 L CA -0.309 54.345 54.840 -0.311 0.000 0.866 540 L CB 0.574 42.546 42.059 -0.145 0.000 1.244 540 L HN 0.896 nan 8.230 nan 0.000 0.435 541 V N 1.643 121.167 119.914 -0.651 0.000 2.469 541 V HA -0.165 4.129 4.120 0.290 0.000 0.251 541 V C 0.548 176.570 176.094 -0.120 0.000 1.064 541 V CA 1.807 63.888 62.300 -0.364 0.000 1.066 541 V CB -0.690 30.958 31.823 -0.291 0.000 0.667 541 V HN 0.958 nan 8.190 nan 0.000 0.461 542 D N -3.648 116.672 120.400 -0.134 0.000 2.639 542 D HA 0.121 4.935 4.640 0.290 0.000 0.271 542 D C 0.569 176.755 176.300 -0.189 0.000 1.254 542 D CA -0.411 53.534 54.000 -0.093 0.000 0.810 542 D CB 0.703 41.517 40.800 0.023 0.000 1.351 542 D HN -0.050 nan 8.370 nan 0.000 0.427 543 E N -0.672 119.307 120.200 -0.368 0.000 2.197 543 E HA -0.253 4.271 4.350 0.290 0.000 0.205 543 E C 0.467 176.681 176.600 -0.643 0.000 1.029 543 E CA 1.805 57.820 56.400 -0.642 0.000 0.828 543 E CB -0.161 28.910 29.700 -1.048 0.000 0.737 543 E HN 0.532 nan 8.360 nan 0.000 0.464 544 F N -0.897 118.970 119.950 -0.139 0.000 2.653 544 F HA 0.301 4.998 4.527 0.283 0.000 0.304 544 F C 0.034 175.765 175.800 -0.116 0.000 1.092 544 F CA -0.269 57.655 58.000 -0.127 0.000 1.279 544 F CB 0.616 39.543 39.000 -0.121 0.000 1.044 544 F HN -0.280 nan 8.300 nan 0.000 0.564 545 T N 0.551 115.126 114.554 0.034 0.000 2.879 545 T HA 0.390 4.914 4.350 0.290 0.000 0.290 545 T C -0.922 173.686 174.700 -0.154 0.000 0.993 545 T CA -0.622 61.454 62.100 -0.040 0.000 0.975 545 T CB 1.495 70.345 68.868 -0.030 0.000 0.981 545 T HN -0.023 nan 8.240 nan 0.000 0.439 546 c N 4.280 122.793 118.600 -0.146 0.000 2.341 546 c HA 0.783 5.527 4.570 0.290 0.000 0.338 546 c C 0.129 174.100 174.090 -0.199 0.000 1.257 546 c CA -0.614 55.590 56.329 -0.207 0.000 1.883 546 c CB 0.026 42.434 42.510 -0.170 0.000 2.334 546 c HN 0.921 nan 8.230 nan 0.000 0.524 547 M N 3.017 122.451 119.600 -0.277 0.000 2.446 547 M HA 0.319 4.974 4.480 0.290 0.000 0.294 547 M C -1.087 175.207 176.300 -0.010 0.000 1.158 547 M CA -0.348 54.861 55.300 -0.151 0.000 0.899 547 M CB 1.612 34.092 32.600 -0.200 0.000 1.687 547 M HN 0.727 nan 8.290 nan 0.000 0.455 548 D N 2.171 122.625 120.400 0.090 0.000 2.458 548 D HA 0.056 4.870 4.640 0.290 0.000 0.243 548 D C 0.549 176.970 176.300 0.202 0.000 1.146 548 D CA 0.093 54.213 54.000 0.200 0.000 0.877 548 D CB 1.064 41.994 40.800 0.215 0.000 1.176 548 D HN 0.688 nan 8.370 nan 0.000 0.461 549 c N 3.526 122.234 118.600 0.180 0.000 2.449 549 c HA 0.329 5.074 4.570 0.290 0.000 0.283 549 c C 1.297 175.425 174.090 0.062 0.000 1.453 549 c CA 0.901 57.287 56.329 0.095 0.000 1.779 549 c CB -1.854 40.637 42.510 -0.031 0.000 1.779 549 c HN 0.914 nan 8.230 nan 0.000 0.546 550 G N 1.006 109.853 108.800 0.080 0.000 2.730 550 G HA2 -0.097 4.037 3.960 0.290 0.000 0.686 550 G HA3 -0.097 4.037 3.960 0.290 0.000 0.686 550 G C -2.657 172.265 174.900 0.037 0.000 1.343 550 G CA -0.729 44.399 45.100 0.047 0.000 0.826 550 G HN 0.168 nan 8.290 nan 0.000 0.582 551 P HA 0.333 nan 4.420 nan 0.000 0.266 551 P C 1.280 178.592 177.300 0.021 0.000 1.195 551 P CA 1.793 64.903 63.100 0.016 0.000 0.768 551 P CB 0.724 32.424 31.700 0.001 0.000 0.838 552 G N 1.629 110.443 108.800 0.024 0.000 2.284 552 G HA2 -0.238 3.896 3.960 0.290 0.000 0.261 552 G HA3 -0.238 3.896 3.960 0.290 0.000 0.261 552 G C 0.143 175.052 174.900 0.015 0.000 0.997 552 G CA 0.118 45.226 45.100 0.014 0.000 0.621 552 G HN 0.656 nan 8.290 nan 0.000 0.534 553 Q N -1.383 118.434 119.800 0.029 0.000 2.306 553 Q HA 0.676 5.190 4.340 0.290 0.000 0.269 553 Q C -0.798 175.248 176.000 0.078 0.000 1.053 553 Q CA -0.917 54.882 55.803 -0.006 0.000 0.879 553 Q CB 2.264 30.981 28.738 -0.035 0.000 1.344 553 Q HN 0.392 nan 8.270 nan 0.000 0.464 554 W N 1.978 123.041 121.300 -0.394 0.000 3.296 554 W HA 0.304 5.139 4.660 0.292 0.000 0.314 554 W C -2.945 173.341 176.519 -0.388 0.000 1.238 554 W CA -1.788 55.321 57.345 -0.394 0.000 1.193 554 W CB 1.918 31.041 29.460 -0.562 0.000 1.383 554 W HN 0.436 nan 8.180 nan 0.000 0.545 555 P HA 0.031 nan 4.420 nan 0.000 0.271 555 P C 0.221 177.575 177.300 0.090 0.000 1.218 555 P CA 0.489 63.450 63.100 -0.232 0.000 0.780 555 P CB 1.149 32.681 31.700 -0.280 0.000 0.901 556 T N -1.295 113.372 114.554 0.188 0.000 2.860 556 T HA 0.294 4.818 4.350 0.290 0.000 0.299 556 T C 1.642 176.444 174.700 0.170 0.000 1.045 556 T CA -0.030 62.237 62.100 0.279 0.000 1.071 556 T CB 0.361 69.319 68.868 0.150 0.000 0.985 556 T HN 0.414 nan 8.240 nan 0.000 0.537 557 A N 0.767 123.676 122.820 0.148 0.000 1.986 557 A HA -0.128 4.366 4.320 0.290 0.000 0.220 557 A C 1.999 179.620 177.584 0.061 0.000 1.171 557 A CA 2.108 54.206 52.037 0.101 0.000 0.640 557 A CB -1.190 17.852 19.000 0.070 0.000 0.811 557 A HN 1.000 nan 8.150 nan 0.000 0.451 558 D N -2.057 118.375 120.400 0.052 0.000 2.224 558 D HA 0.028 4.842 4.640 0.290 0.000 0.205 558 D C 0.784 177.106 176.300 0.037 0.000 0.965 558 D CA 0.888 54.908 54.000 0.034 0.000 0.852 558 D CB -0.034 40.783 40.800 0.029 0.000 0.947 558 D HN 0.188 nan 8.370 nan 0.000 0.494 559 L N -0.781 120.476 121.223 0.056 0.000 4.937 559 L HA -0.296 4.219 4.340 0.290 0.000 0.422 559 L C 1.619 178.576 176.870 0.145 0.000 1.059 559 L CA 1.052 55.938 54.840 0.076 0.000 1.111 559 L CB -2.150 39.924 42.059 0.025 0.000 2.033 559 L HN 0.211 nan 8.230 nan 0.000 0.708 560 S N -2.237 113.528 115.700 0.108 0.000 2.496 560 S HA 0.517 5.162 4.470 0.290 0.000 0.224 560 S C 0.979 175.664 174.600 0.142 0.000 0.996 560 S CA 0.514 58.791 58.200 0.129 0.000 0.927 560 S CB 0.529 63.764 63.200 0.058 0.000 0.774 560 S HN 0.775 nan 8.310 nan 0.000 0.524 561 G N -0.842 107.961 108.800 0.004 0.000 2.682 561 G HA2 0.515 4.649 3.960 0.290 0.000 0.303 561 G HA3 0.515 4.649 3.960 0.290 0.000 0.303 561 G C -1.750 172.928 174.900 -0.372 0.000 1.341 561 G CA -0.548 44.380 45.100 -0.286 0.000 0.784 561 G HN 0.338 nan 8.290 nan 0.000 0.497 562 c N 0.267 118.628 118.600 -0.400 0.000 2.455 562 c HA 0.813 5.558 4.570 0.290 0.000 0.320 562 c C -0.666 173.404 174.090 -0.033 0.000 1.226 562 c CA -0.854 55.324 56.329 -0.253 0.000 1.569 562 c CB -0.164 42.144 42.510 -0.337 0.000 2.200 562 c HN 0.738 nan 8.230 nan 0.000 0.491 563 Y N 0.867 121.160 120.300 -0.011 0.000 2.587 563 Y HA 0.602 5.326 4.550 0.290 0.000 0.337 563 Y C -0.158 175.779 175.900 0.063 0.000 1.065 563 Y CA -1.163 56.950 58.100 0.022 0.000 1.126 563 Y CB 0.541 39.025 38.460 0.041 0.000 1.279 563 Y HN 0.539 nan 8.280 nan 0.000 0.489 564 N N 2.025 120.850 118.700 0.208 0.000 2.530 564 N HA 0.251 5.165 4.740 0.290 0.000 0.273 564 N C -0.860 174.736 175.510 0.144 0.000 1.173 564 N CA -0.198 52.915 53.050 0.105 0.000 0.967 564 N CB 1.204 39.749 38.487 0.097 0.000 1.109 564 N HN 0.661 nan 8.380 nan 0.000 0.453 565 L N 3.146 124.385 121.223 0.027 0.000 2.350 565 L HA 0.381 4.896 4.340 0.290 0.000 0.275 565 L C -1.179 175.714 176.870 0.038 0.000 1.099 565 L CA -1.277 53.574 54.840 0.018 0.000 0.808 565 L CB 0.755 42.772 42.059 -0.070 0.000 1.149 565 L HN 0.403 nan 8.230 nan 0.000 0.442 566 P HA 0.398 nan 4.420 nan 0.000 0.338 566 P C -0.788 176.508 177.300 -0.008 0.000 1.308 566 P CA -0.338 62.775 63.100 0.022 0.000 0.753 566 P CB 0.638 32.355 31.700 0.028 0.000 1.579 567 E N 0.000 120.194 120.200 -0.010 0.000 2.725 567 E HA 0.000 4.524 4.350 0.290 0.000 0.291 567 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 567 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 567 E HN 0.000 nan 8.360 nan 0.000 0.440