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 2e4w_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 KFQcSLQNKR NHRQVcDKHL 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 58.019 58.000 0.031 0.000 1.383 28 F CB 0.000 39.013 39.000 0.022 0.000 1.145 29 M N 2.395 122.008 119.600 0.022 0.000 2.036 29 M HA 0.480 5.136 4.480 0.293 0.000 0.337 29 M C -0.481 175.821 176.300 0.004 0.000 1.012 29 M CA -0.278 54.972 55.300 -0.084 0.000 0.962 29 M CB 1.495 34.087 32.600 -0.013 0.000 1.423 29 M HN 0.101 nan 8.290 nan 0.000 0.405 30 R N 3.652 124.148 120.500 -0.007 0.000 2.205 30 R HA 0.413 4.929 4.340 0.293 0.000 0.342 30 R C -0.623 175.709 176.300 0.053 0.000 1.058 30 R CA -0.295 55.852 56.100 0.079 0.000 0.904 30 R CB 0.738 31.084 30.300 0.077 0.000 1.089 30 R HN 0.838 nan 8.270 nan 0.000 0.471 31 R N 2.434 122.973 120.500 0.065 0.000 2.615 31 R HA 0.135 4.651 4.340 0.293 0.000 0.270 31 R C -0.238 176.090 176.300 0.046 0.000 1.081 31 R CA 0.042 56.070 56.100 -0.120 0.000 1.154 31 R CB 0.738 30.706 30.300 -0.554 0.000 1.063 31 R HN 0.742 nan 8.270 nan 0.000 0.519 32 E N 0.238 120.366 120.200 -0.121 0.000 2.403 32 E HA 0.283 4.809 4.350 0.293 0.000 0.280 32 E C -1.371 175.300 176.600 0.118 0.000 1.101 32 E CA -0.784 55.745 56.400 0.215 0.000 0.856 32 E CB 0.831 30.706 29.700 0.293 0.000 1.303 32 E HN 0.328 nan 8.360 nan 0.000 0.441 33 I N 0.965 121.731 120.570 0.326 0.000 2.389 33 I HA 0.383 4.728 4.170 0.293 0.000 0.288 33 I C -0.702 175.558 176.117 0.238 0.000 0.999 33 I CA -0.788 60.656 61.300 0.240 0.000 1.129 33 I CB 1.582 39.769 38.000 0.311 0.000 1.288 33 I HN 0.332 nan 8.210 nan 0.000 0.444 34 K N 7.303 127.764 120.400 0.101 0.000 2.507 34 K HA 0.561 5.057 4.320 0.293 0.000 0.253 34 K C -1.277 175.330 176.600 0.011 0.000 0.969 34 K CA -0.622 55.669 56.287 0.007 0.000 0.908 34 K CB 1.742 34.175 32.500 -0.112 0.000 1.127 34 K HN 0.376 nan 8.250 nan 0.000 0.437 35 I N 3.002 123.591 120.570 0.032 0.000 2.436 35 I HA 0.247 4.593 4.170 0.293 0.000 0.289 35 I C 0.496 176.619 176.117 0.010 0.000 1.010 35 I CA -0.765 60.550 61.300 0.025 0.000 1.098 35 I CB 1.547 39.575 38.000 0.045 0.000 1.266 35 I HN 0.525 nan 8.210 nan 0.000 0.434 36 E N 3.666 123.864 120.200 -0.003 0.000 2.374 36 E HA 0.645 5.171 4.350 0.293 0.000 0.260 36 E C 0.217 176.815 176.600 -0.003 0.000 1.101 36 E CA -0.414 55.981 56.400 -0.008 0.000 0.907 36 E CB 1.644 31.335 29.700 -0.014 0.000 1.014 36 E HN 0.846 nan 8.360 nan 0.000 0.427 37 G N 0.492 109.289 108.800 -0.005 0.000 2.506 37 G HA2 0.044 4.180 3.960 0.293 0.000 0.292 37 G HA3 0.044 4.180 3.960 0.293 0.000 0.292 37 G C -0.368 174.527 174.900 -0.009 0.000 1.425 37 G CA -0.556 44.539 45.100 -0.007 0.000 0.788 37 G HN 0.396 nan 8.290 nan 0.000 0.490 38 D N -1.123 119.270 120.400 -0.011 0.000 2.144 38 D HA 0.004 4.820 4.640 0.293 0.000 0.200 38 D C 0.447 176.741 176.300 -0.010 0.000 0.978 38 D CA 1.215 55.209 54.000 -0.011 0.000 0.833 38 D CB 0.282 41.074 40.800 -0.013 0.000 0.961 38 D HN -0.006 nan 8.370 nan 0.000 0.470 39 L N 0.185 121.401 121.223 -0.012 0.000 2.401 39 L HA 0.356 4.872 4.340 0.293 0.000 0.266 39 L C -0.733 176.129 176.870 -0.012 0.000 0.991 39 L CA -1.032 53.800 54.840 -0.013 0.000 0.818 39 L CB 2.534 44.581 42.059 -0.019 0.000 1.321 39 L HN -0.340 nan 8.230 nan 0.000 0.413 40 V N 4.077 123.986 119.914 -0.009 0.000 2.604 40 V HA 0.541 4.836 4.120 0.293 0.000 0.305 40 V C -0.340 175.740 176.094 -0.022 0.000 1.043 40 V CA -0.716 61.585 62.300 0.001 0.000 0.888 40 V CB 2.061 33.900 31.823 0.026 0.000 0.995 40 V HN 0.470 nan 8.190 nan 0.000 0.429 41 L N 3.657 124.870 121.223 -0.018 0.000 2.307 41 L HA 0.692 5.207 4.340 0.293 0.000 0.284 41 L C 0.888 177.713 176.870 -0.076 0.000 1.023 41 L CA -0.368 54.436 54.840 -0.061 0.000 0.810 41 L CB 1.666 43.706 42.059 -0.032 0.000 1.231 41 L HN 0.799 nan 8.230 nan 0.000 0.423 42 G N 1.276 109.902 108.800 -0.290 0.000 2.507 42 G HA2 0.577 4.713 3.960 0.293 0.000 0.271 42 G HA3 0.577 4.713 3.960 0.293 0.000 0.271 42 G C -0.305 174.483 174.900 -0.186 0.000 1.189 42 G CA -0.206 44.585 45.100 -0.515 0.000 0.859 42 G HN 0.750 nan 8.290 nan 0.000 0.542 43 G N -0.753 108.098 108.800 0.085 0.000 2.682 43 G HA2 0.582 4.718 3.960 0.293 0.000 0.300 43 G HA3 0.582 4.718 3.960 0.293 0.000 0.300 43 G C -1.321 173.683 174.900 0.174 0.000 1.391 43 G CA -0.662 44.533 45.100 0.159 0.000 0.990 43 G HN 0.633 nan 8.290 nan 0.000 0.501 44 L N 1.080 122.188 121.223 -0.192 0.000 2.439 44 L HA 0.629 5.145 4.340 0.293 0.000 0.270 44 L C -1.358 175.226 176.870 -0.476 0.000 0.972 44 L CA -0.552 54.216 54.840 -0.119 0.000 0.836 44 L CB 1.949 44.010 42.059 0.003 0.000 1.255 44 L HN 0.447 nan 8.230 nan 0.000 0.404 45 F N 2.917 122.948 119.950 0.135 0.000 2.601 45 F HA 0.444 5.146 4.527 0.293 0.000 0.309 45 F C -2.139 173.675 175.800 0.023 0.000 1.089 45 F CA -1.800 56.266 58.000 0.111 0.000 0.940 45 F CB 2.188 41.195 39.000 0.012 0.000 1.273 45 F HN 0.242 nan 8.300 nan 0.000 0.450 46 P HA 0.110 nan 4.420 nan 0.000 0.220 46 P C 0.860 178.183 177.300 0.038 0.000 1.806 46 P CA 0.112 63.295 63.100 0.137 0.000 0.976 46 P CB -0.208 31.640 31.700 0.248 0.000 1.952 47 I N -0.686 119.831 120.570 -0.089 0.000 2.194 47 I HA -0.155 4.191 4.170 0.293 0.000 0.246 47 I C 1.105 177.132 176.117 -0.150 0.000 1.093 47 I CA 1.311 62.465 61.300 -0.245 0.000 1.355 47 I CB -1.070 36.486 38.000 -0.740 0.000 1.046 47 I HN 0.255 nan 8.210 nan 0.000 0.413 48 N N 0.836 119.458 118.700 -0.131 0.000 2.384 48 N HA 0.219 5.135 4.740 0.293 0.000 0.301 48 N C -0.135 175.344 175.510 -0.051 0.000 1.133 48 N CA -0.462 52.548 53.050 -0.066 0.000 0.853 48 N CB 2.133 40.583 38.487 -0.062 0.000 1.241 48 N HN 0.005 nan 8.380 nan 0.000 0.502 49 E N 0.743 120.922 120.200 -0.035 0.000 2.369 49 E HA 0.070 4.595 4.350 0.293 0.000 0.255 49 E C -0.237 176.311 176.600 -0.087 0.000 1.172 49 E CA -0.285 56.091 56.400 -0.039 0.000 0.932 49 E CB 0.683 30.366 29.700 -0.028 0.000 1.040 49 E HN 0.275 nan 8.360 nan 0.000 0.454 50 K N 0.482 120.818 120.400 -0.106 0.000 2.436 50 K HA 0.169 4.664 4.320 0.293 0.000 0.275 50 K C -0.062 176.479 176.600 -0.098 0.000 0.999 50 K CA 0.194 56.403 56.287 -0.130 0.000 0.980 50 K CB 0.285 32.705 32.500 -0.135 0.000 0.919 50 K HN 0.587 nan 8.250 nan 0.000 0.484 51 G N 1.988 110.725 108.800 -0.104 0.000 2.432 51 G HA2 0.124 4.260 3.960 0.293 0.000 0.257 51 G HA3 0.124 4.260 3.960 0.293 0.000 0.257 51 G C -0.350 174.521 174.900 -0.049 0.000 1.238 51 G CA -0.522 44.536 45.100 -0.070 0.000 0.838 51 G HN 0.702 nan 8.290 nan 0.000 0.547 52 T N -0.033 114.501 114.554 -0.034 0.000 2.806 52 T HA 0.583 5.109 4.350 0.293 0.000 0.290 52 T C 1.315 176.007 174.700 -0.013 0.000 0.966 52 T CA 0.535 62.620 62.100 -0.025 0.000 1.060 52 T CB 1.236 70.089 68.868 -0.024 0.000 0.927 52 T HN 2.132 nan 8.240 nan 0.000 0.485 53 G N 3.632 112.427 108.800 -0.008 0.000 2.574 53 G HA2 -0.416 3.719 3.960 0.293 0.000 0.301 53 G HA3 -0.416 3.719 3.960 0.293 0.000 0.301 53 G C 1.216 176.117 174.900 0.002 0.000 1.166 53 G CA 1.605 46.704 45.100 -0.001 0.000 0.971 53 G HN 1.749 nan 8.290 nan 0.000 0.542 54 T N 0.475 115.033 114.554 0.006 0.000 2.851 54 T HA 0.177 4.703 4.350 0.293 0.000 0.262 54 T C 1.218 175.926 174.700 0.015 0.000 1.043 54 T CA 1.624 63.731 62.100 0.013 0.000 1.140 54 T CB -0.499 68.379 68.868 0.016 0.000 0.872 54 T HN 1.183 nan 8.240 nan 0.000 0.446 55 E N 1.552 121.757 120.200 0.009 0.000 2.415 55 E HA 0.094 4.620 4.350 0.293 0.000 0.262 55 E C 0.378 176.971 176.600 -0.012 0.000 1.038 55 E CA -0.202 56.202 56.400 0.008 0.000 0.921 55 E CB 0.729 30.432 29.700 0.005 0.000 0.950 55 E HN 0.468 nan 8.360 nan 0.000 0.438 56 E N 1.193 121.382 120.200 -0.018 0.000 2.190 56 E HA 0.036 4.562 4.350 0.293 0.000 0.191 56 E C -0.130 176.353 176.600 -0.195 0.000 0.978 56 E CA 0.390 56.744 56.400 -0.078 0.000 0.839 56 E CB 0.356 30.043 29.700 -0.022 0.000 0.787 56 E HN 0.486 nan 8.360 nan 0.000 0.473 57 c N 0.044 118.551 118.600 -0.155 0.000 2.561 57 c HA 0.710 5.456 4.570 0.293 0.000 0.319 57 c C 0.901 174.951 174.090 -0.067 0.000 1.198 57 c CA -0.945 55.288 56.329 -0.161 0.000 1.665 57 c CB 1.215 43.627 42.510 -0.163 0.000 2.258 57 c HN 0.419 nan 8.230 nan 0.000 0.493 58 G N 1.129 109.895 108.800 -0.057 0.000 3.341 58 G HA2 0.505 4.640 3.960 0.293 0.000 0.177 58 G HA3 0.505 4.640 3.960 0.293 0.000 0.177 58 G C -0.368 174.533 174.900 0.002 0.000 1.236 58 G CA -0.611 44.475 45.100 -0.024 0.000 0.888 58 G HN 0.747 nan 8.290 nan 0.000 0.644 59 R N -0.543 119.957 120.500 0.000 0.000 2.726 59 R HA 0.262 4.778 4.340 0.293 0.000 0.272 59 R C -0.040 176.278 176.300 0.030 0.000 1.097 59 R CA -0.544 55.566 56.100 0.017 0.000 1.198 59 R CB 0.480 30.781 30.300 0.001 0.000 1.114 59 R HN 0.168 nan 8.270 nan 0.000 0.550 60 I N 1.976 122.581 120.570 0.058 0.000 2.634 60 I HA -0.067 4.279 4.170 0.293 0.000 0.284 60 I C 0.419 176.580 176.117 0.072 0.000 1.124 60 I CA 0.013 61.365 61.300 0.087 0.000 1.417 60 I CB 0.326 38.426 38.000 0.167 0.000 1.396 60 I HN 0.506 nan 8.210 nan 0.000 0.571 61 N N 6.053 124.787 118.700 0.056 0.000 2.558 61 N HA 0.108 5.024 4.740 0.293 0.000 0.233 61 N C 0.909 176.466 175.510 0.079 0.000 1.038 61 N CA -0.148 52.933 53.050 0.052 0.000 0.934 61 N CB 0.640 39.150 38.487 0.039 0.000 1.175 61 N HN 0.450 nan 8.380 nan 0.000 0.512 62 E N 1.799 122.082 120.200 0.137 0.000 2.023 62 E HA -0.191 4.334 4.350 0.293 0.000 0.196 62 E C 0.189 176.872 176.600 0.139 0.000 1.003 62 E CA 1.513 58.059 56.400 0.244 0.000 0.809 62 E CB 0.176 30.060 29.700 0.306 0.000 0.755 62 E HN 0.557 nan 8.360 nan 0.000 0.449 63 D N 0.054 120.513 120.400 0.099 0.000 2.106 63 D HA -0.024 4.791 4.640 0.293 0.000 0.203 63 D C 1.816 178.108 176.300 -0.013 0.000 0.977 63 D CA 0.890 54.919 54.000 0.048 0.000 0.844 63 D CB -0.060 40.767 40.800 0.045 0.000 1.002 63 D HN -0.021 nan 8.370 nan 0.000 0.461 64 R N 0.002 120.501 120.500 -0.002 0.000 2.313 64 R HA 0.204 4.719 4.340 0.293 0.000 0.199 64 R C 1.515 177.832 176.300 0.028 0.000 0.958 64 R CA 0.500 56.602 56.100 0.003 0.000 1.047 64 R CB 0.377 30.674 30.300 -0.005 0.000 0.955 64 R HN 0.146 nan 8.270 nan 0.000 0.481 65 G N 0.689 109.486 108.800 -0.005 0.000 2.613 65 G HA2 -0.010 4.126 3.960 0.293 0.000 0.218 65 G HA3 -0.010 4.126 3.960 0.293 0.000 0.218 65 G C 1.183 175.999 174.900 -0.139 0.000 1.508 65 G CA -0.304 44.781 45.100 -0.025 0.000 0.788 65 G HN -0.065 nan 8.290 nan 0.000 0.603 66 I N 1.275 121.753 120.570 -0.153 0.000 2.163 66 I HA -0.165 4.181 4.170 0.293 0.000 0.243 66 I C 2.846 178.824 176.117 -0.231 0.000 1.085 66 I CA 1.332 62.498 61.300 -0.225 0.000 1.347 66 I CB -1.072 36.632 38.000 -0.493 0.000 1.044 66 I HN 0.316 nan 8.210 nan 0.000 0.408 67 Q N 0.221 119.859 119.800 -0.271 0.000 2.061 67 Q HA -0.218 4.298 4.340 0.293 0.000 0.204 67 Q C 2.399 178.199 176.000 -0.333 0.000 0.984 67 Q CA 1.667 57.227 55.803 -0.405 0.000 0.846 67 Q CB -0.112 28.417 28.738 -0.349 0.000 0.902 67 Q HN 0.471 nan 8.270 nan 0.000 0.421 68 R N 0.256 120.554 120.500 -0.336 0.000 2.120 68 R HA -0.093 4.423 4.340 0.293 0.000 0.234 68 R C 2.374 178.178 176.300 -0.827 0.000 1.123 68 R CA 0.755 56.591 56.100 -0.440 0.000 0.975 68 R CB -0.312 29.850 30.300 -0.230 0.000 0.866 68 R HN 0.305 nan 8.270 nan 0.000 0.446 69 L N 1.113 121.778 121.223 -0.930 0.000 2.005 69 L HA -0.165 4.351 4.340 0.293 0.000 0.207 69 L C 1.897 178.506 176.870 -0.434 0.000 1.072 69 L CA 1.577 55.762 54.840 -1.092 0.000 0.744 69 L CB -0.149 41.564 42.059 -0.576 0.000 0.895 69 L HN 0.146 nan 8.230 nan 0.000 0.433 70 E N 0.239 120.362 120.200 -0.129 0.000 2.265 70 E HA -0.185 4.340 4.350 0.293 0.000 0.196 70 E C 2.043 178.795 176.600 0.253 0.000 0.996 70 E CA 1.092 57.618 56.400 0.210 0.000 0.832 70 E CB -0.141 29.847 29.700 0.481 0.000 0.756 70 E HN 0.638 nan 8.360 nan 0.000 0.491 71 A N 0.921 123.713 122.820 -0.047 0.000 1.968 71 A HA -0.096 4.400 4.320 0.293 0.000 0.217 71 A C 2.176 179.750 177.584 -0.016 0.000 1.169 71 A CA 1.288 53.186 52.037 -0.232 0.000 0.638 71 A CB -0.375 18.208 19.000 -0.694 0.000 0.812 71 A HN 0.252 nan 8.150 nan 0.000 0.446 72 M N -1.130 118.432 119.600 -0.063 0.000 2.156 72 M HA -0.044 4.612 4.480 0.293 0.000 0.264 72 M C 1.651 177.988 176.300 0.061 0.000 1.067 72 M CA 1.405 56.742 55.300 0.061 0.000 1.131 72 M CB -0.127 32.570 32.600 0.161 0.000 1.368 72 M HN 0.274 nan 8.290 nan 0.000 0.416 73 L N 0.162 121.414 121.223 0.048 0.000 2.046 73 L HA -0.162 4.354 4.340 0.293 0.000 0.208 73 L C 2.267 179.116 176.870 -0.035 0.000 1.077 73 L CA 1.820 56.692 54.840 0.053 0.000 0.747 73 L CB -1.580 40.552 42.059 0.122 0.000 0.896 73 L HN 0.434 nan 8.230 nan 0.000 0.432 74 F N 0.486 120.264 119.950 -0.286 0.000 2.069 74 F HA -0.236 4.466 4.527 0.293 0.000 0.298 74 F C 2.351 178.050 175.800 -0.168 0.000 1.113 74 F CA 1.592 59.276 58.000 -0.526 0.000 1.214 74 F CB -0.613 38.095 39.000 -0.487 0.000 0.978 74 F HN 0.050 nan 8.300 nan 0.000 0.474 75 A N 1.104 123.842 122.820 -0.136 0.000 1.908 75 A HA -0.164 4.332 4.320 0.293 0.000 0.218 75 A C 2.277 179.790 177.584 -0.117 0.000 1.181 75 A CA 1.911 53.934 52.037 -0.024 0.000 0.627 75 A CB -1.114 18.036 19.000 0.250 0.000 0.818 75 A HN 0.460 nan 8.150 nan 0.000 0.445 76 I N 0.450 120.961 120.570 -0.097 0.000 2.179 76 I HA -0.208 4.138 4.170 0.293 0.000 0.242 76 I C 1.900 177.944 176.117 -0.122 0.000 1.088 76 I CA 1.666 62.903 61.300 -0.105 0.000 1.357 76 I CB -1.522 36.456 38.000 -0.036 0.000 1.051 76 I HN 0.301 nan 8.210 nan 0.000 0.409 77 D N 0.821 121.141 120.400 -0.134 0.000 2.104 77 D HA -0.182 4.634 4.640 0.293 0.000 0.194 77 D C 2.115 178.340 176.300 -0.125 0.000 0.994 77 D CA 1.119 55.052 54.000 -0.112 0.000 0.830 77 D CB -0.124 40.611 40.800 -0.108 0.000 0.959 77 D HN 0.306 nan 8.370 nan 0.000 0.452 78 E N 0.527 120.602 120.200 -0.209 0.000 2.058 78 E HA -0.123 4.403 4.350 0.293 0.000 0.194 78 E C 2.535 179.119 176.600 -0.027 0.000 0.997 78 E CA 0.385 56.736 56.400 -0.083 0.000 0.801 78 E CB -0.354 29.348 29.700 0.004 0.000 0.746 78 E HN 0.420 nan 8.360 nan 0.000 0.450 79 I N 1.690 122.186 120.570 -0.124 0.000 2.286 79 I HA -0.246 4.100 4.170 0.293 0.000 0.248 79 I C 1.609 177.648 176.117 -0.129 0.000 1.115 79 I CA 0.835 62.008 61.300 -0.212 0.000 1.392 79 I CB -0.347 37.416 38.000 -0.396 0.000 1.065 79 I HN -0.005 nan 8.210 nan 0.000 0.418 80 N N 1.130 119.771 118.700 -0.099 0.000 2.571 80 N HA -0.072 4.844 4.740 0.293 0.000 0.189 80 N C 1.005 176.492 175.510 -0.039 0.000 1.154 80 N CA 0.861 53.872 53.050 -0.065 0.000 0.907 80 N CB 0.065 38.522 38.487 -0.050 0.000 0.977 80 N HN 0.467 nan 8.380 nan 0.000 0.449 81 K N -0.449 119.935 120.400 -0.026 0.000 2.447 81 K HA 0.086 4.582 4.320 0.293 0.000 0.205 81 K C -0.438 176.173 176.600 0.019 0.000 1.059 81 K CA -0.221 56.067 56.287 0.002 0.000 1.065 81 K CB 0.984 33.497 32.500 0.021 0.000 0.885 81 K HN -0.075 nan 8.250 nan 0.000 0.545 82 D N 1.361 121.764 120.400 0.005 0.000 2.396 82 D HA 0.093 4.909 4.640 0.293 0.000 0.225 82 D C 0.302 176.596 176.300 -0.009 0.000 1.121 82 D CA -0.096 53.929 54.000 0.042 0.000 0.853 82 D CB 0.675 41.494 40.800 0.032 0.000 1.043 82 D HN -0.038 nan 8.370 nan 0.000 0.500 83 N N 2.878 121.556 118.700 -0.036 0.000 2.571 83 N HA -0.128 4.788 4.740 0.293 0.000 0.189 83 N C 0.359 175.574 175.510 -0.490 0.000 1.154 83 N CA 0.569 53.459 53.050 -0.266 0.000 0.907 83 N CB 0.197 38.460 38.487 -0.373 0.000 0.977 83 N HN 0.569 nan 8.380 nan 0.000 0.449 84 Y N -0.344 119.929 120.300 -0.045 0.000 2.444 84 Y HA 0.312 5.037 4.550 0.293 0.000 0.249 84 Y C 0.240 176.021 175.900 -0.199 0.000 1.134 84 Y CA -0.460 57.607 58.100 -0.055 0.000 1.261 84 Y CB 0.662 39.100 38.460 -0.037 0.000 1.143 84 Y HN -0.097 nan 8.280 nan 0.000 0.523 85 L N 0.394 121.519 121.223 -0.165 0.000 2.372 85 L HA 0.493 5.008 4.340 0.293 0.000 0.273 85 L C -0.468 176.260 176.870 -0.236 0.000 0.989 85 L CA -1.075 53.484 54.840 -0.468 0.000 0.841 85 L CB 1.053 42.854 42.059 -0.430 0.000 1.225 85 L HN 0.079 nan 8.230 nan 0.000 0.414 86 L N 5.099 126.321 121.223 -0.003 0.000 3.634 86 L HA -0.116 4.399 4.340 0.293 0.000 0.423 86 L C -2.121 174.755 176.870 0.010 0.000 1.253 86 L CA 0.664 55.556 54.840 0.086 0.000 0.885 86 L CB -1.757 40.281 42.059 -0.034 0.000 1.789 86 L HN 0.580 nan 8.230 nan 0.000 0.904 87 P HA 0.359 nan 4.420 nan 0.000 0.276 87 P C 1.171 178.457 177.300 -0.024 0.000 1.230 87 P CA 1.192 64.269 63.100 -0.040 0.000 0.776 87 P CB 1.343 32.995 31.700 -0.079 0.000 0.888 88 G N 1.530 110.311 108.800 -0.031 0.000 2.199 88 G HA2 -0.183 3.953 3.960 0.293 0.000 0.254 88 G HA3 -0.183 3.953 3.960 0.293 0.000 0.254 88 G C -0.201 174.687 174.900 -0.020 0.000 0.982 88 G CA -0.007 45.078 45.100 -0.025 0.000 0.632 88 G HN 0.568 nan 8.290 nan 0.000 0.529 89 V N 1.457 121.360 119.914 -0.019 0.000 2.445 89 V HA 0.425 4.721 4.120 0.293 0.000 0.283 89 V C 0.301 176.378 176.094 -0.028 0.000 1.014 89 V CA -0.953 61.336 62.300 -0.019 0.000 0.852 89 V CB 1.643 33.458 31.823 -0.013 0.000 1.021 89 V HN 0.358 nan 8.190 nan 0.000 0.435 90 K N 4.924 125.308 120.400 -0.026 0.000 2.322 90 K HA 0.492 4.988 4.320 0.293 0.000 0.283 90 K C -0.724 175.858 176.600 -0.030 0.000 1.042 90 K CA -0.435 55.834 56.287 -0.029 0.000 0.958 90 K CB 0.729 33.216 32.500 -0.021 0.000 0.984 90 K HN 0.569 nan 8.250 nan 0.000 0.473 91 L N 3.684 124.883 121.223 -0.040 0.000 2.292 91 L HA 0.328 4.844 4.340 0.293 0.000 0.284 91 L C 0.816 177.676 176.870 -0.017 0.000 1.065 91 L CA -0.459 54.359 54.840 -0.036 0.000 0.806 91 L CB 1.460 43.482 42.059 -0.061 0.000 1.175 91 L HN 0.829 nan 8.230 nan 0.000 0.431 92 G N 2.227 111.025 108.800 -0.003 0.000 2.705 92 G HA2 0.728 4.864 3.960 0.293 0.000 0.299 92 G HA3 0.728 4.864 3.960 0.293 0.000 0.299 92 G C -0.846 174.077 174.900 0.039 0.000 1.315 92 G CA -0.382 44.728 45.100 0.016 0.000 1.045 92 G HN 0.537 nan 8.290 nan 0.000 0.517 93 V N -3.658 116.301 119.914 0.075 0.000 3.178 93 V HA 0.723 5.019 4.120 0.293 0.000 0.302 93 V C -1.281 174.947 176.094 0.223 0.000 1.262 93 V CA -1.016 61.363 62.300 0.131 0.000 1.030 93 V CB 1.749 33.662 31.823 0.150 0.000 1.074 93 V HN 1.057 nan 8.190 nan 0.000 0.438 94 H N 2.454 121.619 119.070 0.157 0.000 2.974 94 H HA 0.635 5.367 4.556 0.293 0.000 0.285 94 H C -1.355 174.193 175.328 0.367 0.000 1.227 94 H CA -0.725 55.475 56.048 0.254 0.000 1.569 94 H CB 1.125 31.072 29.762 0.308 0.000 1.648 94 H HN 0.749 nan 8.280 nan 0.000 0.521 95 I N 5.998 126.870 120.570 0.503 0.000 2.359 95 I HA 0.277 4.623 4.170 0.293 0.000 0.294 95 I C -0.504 175.898 176.117 0.476 0.000 0.987 95 I CA -0.562 61.024 61.300 0.476 0.000 1.225 95 I CB 1.613 39.903 38.000 0.483 0.000 1.366 95 I HN 0.346 nan 8.210 nan 0.000 0.466 96 L N 4.226 125.676 121.223 0.379 0.000 2.309 96 L HA 0.516 5.032 4.340 0.293 0.000 0.261 96 L C -0.555 176.445 176.870 0.218 0.000 1.021 96 L CA -0.902 54.118 54.840 0.301 0.000 0.823 96 L CB 2.035 44.134 42.059 0.067 0.000 1.366 96 L HN 0.472 nan 8.230 nan 0.000 0.423 97 D N -0.161 120.361 120.400 0.204 0.000 2.210 97 D HA 0.178 4.994 4.640 0.293 0.000 0.249 97 D C 0.638 177.073 176.300 0.225 0.000 1.078 97 D CA -0.072 53.973 54.000 0.075 0.000 0.875 97 D CB 1.973 42.826 40.800 0.087 0.000 1.175 97 D HN 0.684 nan 8.370 nan 0.000 0.440 98 T N -1.109 113.533 114.554 0.147 0.000 3.022 98 T HA 0.027 4.553 4.350 0.293 0.000 0.250 98 T C 1.397 176.147 174.700 0.084 0.000 1.060 98 T CA 0.012 62.234 62.100 0.203 0.000 1.013 98 T CB -0.642 68.305 68.868 0.131 0.000 0.982 98 T HN 0.568 nan 8.240 nan 0.000 0.508 99 c N 1.711 120.261 118.600 -0.083 0.000 4.184 99 c HA -0.204 4.542 4.570 0.293 0.000 0.295 99 c C 1.327 175.308 174.090 -0.182 0.000 1.477 99 c CA 0.412 56.596 56.329 -0.243 0.000 2.037 99 c CB -3.166 38.959 42.510 -0.641 0.000 1.282 99 c HN 0.882 nan 8.230 nan 0.000 0.783 100 S N -1.782 113.855 115.700 -0.104 0.000 3.561 100 S HA -0.214 4.431 4.470 0.293 0.000 0.318 100 S C -0.019 174.371 174.600 -0.351 0.000 1.181 100 S CA 1.672 59.721 58.200 -0.252 0.000 0.916 100 S CB -0.787 62.239 63.200 -0.290 0.000 0.966 100 S HN 0.889 nan 8.310 nan 0.000 0.550 101 R N 0.494 120.899 120.500 -0.158 0.000 2.532 101 R HA 0.311 4.826 4.340 0.293 0.000 0.297 101 R C 0.486 176.783 176.300 -0.005 0.000 0.984 101 R CA -0.522 55.515 56.100 -0.104 0.000 0.884 101 R CB 1.156 31.425 30.300 -0.051 0.000 1.182 101 R HN 0.194 nan 8.270 nan 0.000 0.442 102 D N 1.418 121.804 120.400 -0.023 0.000 2.116 102 D HA -0.243 4.573 4.640 0.293 0.000 0.193 102 D C 1.525 177.846 176.300 0.035 0.000 0.998 102 D CA 2.418 56.426 54.000 0.013 0.000 0.836 102 D CB -0.677 40.126 40.800 0.004 0.000 0.951 102 D HN 0.607 nan 8.370 nan 0.000 0.449 103 T N -2.462 112.114 114.554 0.037 0.000 2.720 103 T HA -0.296 4.230 4.350 0.293 0.000 0.268 103 T C 2.094 176.829 174.700 0.058 0.000 1.037 103 T CA 1.351 63.475 62.100 0.040 0.000 1.144 103 T CB -1.158 67.735 68.868 0.041 0.000 0.864 103 T HN 0.290 nan 8.240 nan 0.000 0.444 104 Y N 2.176 122.458 120.300 -0.030 0.000 2.220 104 Y HA 0.207 4.933 4.550 0.293 0.000 0.291 104 Y C 2.840 178.720 175.900 -0.033 0.000 1.129 104 Y CA 0.853 58.937 58.100 -0.027 0.000 1.161 104 Y CB -0.779 37.667 38.460 -0.022 0.000 0.997 104 Y HN 0.301 nan 8.280 nan 0.000 0.522 105 A N 0.440 123.345 122.820 0.142 0.000 1.908 105 A HA -0.197 4.298 4.320 0.293 0.000 0.218 105 A C 2.343 179.901 177.584 -0.043 0.000 1.181 105 A CA 1.722 53.795 52.037 0.060 0.000 0.627 105 A CB -1.183 17.863 19.000 0.075 0.000 0.818 105 A HN 0.597 nan 8.150 nan 0.000 0.445 106 L N -0.285 120.920 121.223 -0.030 0.000 2.012 106 L HA -0.202 4.314 4.340 0.293 0.000 0.210 106 L C 2.649 179.450 176.870 -0.115 0.000 1.073 106 L CA 2.020 56.832 54.840 -0.046 0.000 0.748 106 L CB -0.514 41.535 42.059 -0.017 0.000 0.891 106 L HN 0.486 nan 8.230 nan 0.000 0.431 107 E N -0.424 119.679 120.200 -0.163 0.000 2.077 107 E HA -0.246 4.280 4.350 0.293 0.000 0.193 107 E C 2.081 178.505 176.600 -0.294 0.000 0.989 107 E CA 0.963 57.231 56.400 -0.220 0.000 0.800 107 E CB -0.336 29.203 29.700 -0.268 0.000 0.746 107 E HN 0.604 nan 8.360 nan 0.000 0.452 108 Q N 0.773 120.351 119.800 -0.370 0.000 2.050 108 Q HA -0.045 4.471 4.340 0.293 0.000 0.202 108 Q C 2.352 178.036 176.000 -0.528 0.000 0.980 108 Q CA 1.027 56.585 55.803 -0.408 0.000 0.840 108 Q CB -0.435 28.100 28.738 -0.338 0.000 0.898 108 Q HN 0.167 nan 8.270 nan 0.000 0.424 109 S N 1.303 116.733 115.700 -0.448 0.000 2.440 109 S HA -0.117 4.529 4.470 0.293 0.000 0.238 109 S C 1.826 176.189 174.600 -0.395 0.000 1.010 109 S CA 0.490 58.387 58.200 -0.505 0.000 0.972 109 S CB -0.160 62.987 63.200 -0.089 0.000 0.774 109 S HN 0.168 nan 8.310 nan 0.000 0.501 110 L N 1.718 122.765 121.223 -0.294 0.000 2.187 110 L HA -0.085 4.431 4.340 0.293 0.000 0.213 110 L C 2.276 178.997 176.870 -0.248 0.000 1.100 110 L CA 1.568 56.273 54.840 -0.224 0.000 0.765 110 L CB -1.144 40.809 42.059 -0.176 0.000 0.904 110 L HN 0.178 nan 8.230 nan 0.000 0.437 111 E N -0.959 119.031 120.200 -0.350 0.000 2.118 111 E HA -0.208 4.317 4.350 0.293 0.000 0.195 111 E C 2.188 178.719 176.600 -0.115 0.000 0.992 111 E CA 1.347 57.584 56.400 -0.270 0.000 0.804 111 E CB -0.262 29.190 29.700 -0.413 0.000 0.741 111 E HN 0.544 nan 8.360 nan 0.000 0.458 112 F N -0.745 119.134 119.950 -0.119 0.000 2.206 112 F HA -0.155 4.547 4.527 0.293 0.000 0.298 112 F C 2.265 177.972 175.800 -0.155 0.000 1.090 112 F CA 0.665 58.607 58.000 -0.097 0.000 1.323 112 F CB -0.194 38.748 39.000 -0.097 0.000 1.028 112 F HN 0.045 nan 8.300 nan 0.000 0.492 113 V N -1.140 118.713 119.914 -0.103 0.000 2.649 113 V HA -0.067 4.229 4.120 0.293 0.000 0.248 113 V C 1.992 177.875 176.094 -0.352 0.000 1.054 113 V CA 0.972 63.014 62.300 -0.431 0.000 1.073 113 V CB -0.709 30.495 31.823 -1.033 0.000 0.699 113 V HN 0.188 nan 8.190 nan 0.000 0.463 114 R N 1.232 121.602 120.500 -0.216 0.000 2.152 114 R HA 0.055 4.571 4.340 0.293 0.000 0.232 114 R C 2.532 178.795 176.300 -0.062 0.000 1.117 114 R CA 1.389 57.411 56.100 -0.129 0.000 0.981 114 R CB -0.711 29.537 30.300 -0.087 0.000 0.870 114 R HN 0.625 nan 8.270 nan 0.000 0.451 115 A N 1.368 124.175 122.820 -0.022 0.000 1.940 115 A HA -0.156 4.340 4.320 0.293 0.000 0.219 115 A C 1.805 179.394 177.584 0.007 0.000 1.176 115 A CA 1.775 53.827 52.037 0.024 0.000 0.631 115 A CB -0.404 18.651 19.000 0.091 0.000 0.814 115 A HN 0.388 nan 8.150 nan 0.000 0.446 116 S N -1.037 114.654 115.700 -0.015 0.000 2.871 116 S HA 0.508 5.154 4.470 0.293 0.000 0.254 116 S C -0.075 174.536 174.600 0.019 0.000 1.088 116 S CA -0.289 57.916 58.200 0.009 0.000 1.166 116 S CB -0.688 62.526 63.200 0.024 0.000 0.826 116 S HN 0.138 nan 8.310 nan 0.000 0.471 139 P HA 0.436 nan 4.420 nan 0.000 0.287 139 P C -0.559 176.745 177.300 0.006 0.000 1.294 139 P CA 0.050 63.151 63.100 0.002 0.000 0.776 139 P CB 1.148 32.858 31.700 0.017 0.000 0.889 140 L N 3.497 124.723 121.223 0.006 0.000 2.331 140 L HA 0.225 4.741 4.340 0.293 0.000 0.278 140 L C 0.841 177.756 176.870 0.075 0.000 1.106 140 L CA -1.142 53.711 54.840 0.022 0.000 0.824 140 L CB 0.694 42.745 42.059 -0.014 0.000 1.142 140 L HN 0.334 nan 8.230 nan 0.000 0.443 141 L N 5.146 126.395 121.223 0.043 0.000 2.410 141 L HA 0.221 4.736 4.340 0.293 0.000 0.273 141 L C -0.190 176.701 176.870 0.035 0.000 1.144 141 L CA 0.314 55.178 54.840 0.040 0.000 0.863 141 L CB 0.233 42.305 42.059 0.022 0.000 1.140 141 L HN 0.269 nan 8.230 nan 0.000 0.463 142 I N 6.102 126.689 120.570 0.028 0.000 2.312 142 I HA 0.231 4.577 4.170 0.293 0.000 0.291 142 I C 1.207 177.298 176.117 -0.044 0.000 1.031 142 I CA -0.089 61.191 61.300 -0.033 0.000 1.293 142 I CB 0.310 38.245 38.000 -0.108 0.000 1.403 142 I HN 0.818 nan 8.210 nan 0.000 0.484 143 A N 5.208 127.998 122.820 -0.050 0.000 1.930 143 A HA 0.452 4.948 4.320 0.293 0.000 0.215 143 A C 1.072 178.623 177.584 -0.055 0.000 1.176 143 A CA 1.087 53.102 52.037 -0.037 0.000 0.632 143 A CB -0.103 18.876 19.000 -0.035 0.000 0.819 143 A HN 0.826 nan 8.150 nan 0.000 0.445 144 G N -2.536 106.202 108.800 -0.103 0.000 2.601 144 G HA2 0.485 4.621 3.960 0.293 0.000 0.291 144 G HA3 0.485 4.621 3.960 0.293 0.000 0.291 144 G C -1.757 173.028 174.900 -0.192 0.000 1.456 144 G CA -0.239 44.789 45.100 -0.120 0.000 0.804 144 G HN 0.374 nan 8.290 nan 0.000 0.499 145 V N 1.558 121.365 119.914 -0.177 0.000 2.495 145 V HA 0.474 4.770 4.120 0.293 0.000 0.298 145 V C -0.455 175.574 176.094 -0.108 0.000 1.031 145 V CA -0.888 61.274 62.300 -0.230 0.000 0.871 145 V CB 1.664 33.334 31.823 -0.254 0.000 0.988 145 V HN 0.595 nan 8.190 nan 0.000 0.432 146 I N 4.529 125.054 120.570 -0.076 0.000 2.307 146 I HA 0.803 5.149 4.170 0.293 0.000 0.289 146 I C 0.667 176.766 176.117 -0.030 0.000 1.021 146 I CA 0.462 61.772 61.300 0.017 0.000 1.224 146 I CB 0.479 38.550 38.000 0.118 0.000 1.376 146 I HN 0.886 nan 8.210 nan 0.000 0.470 147 G N 3.544 112.297 108.800 -0.078 0.000 2.356 147 G HA2 0.524 4.660 3.960 0.293 0.000 0.300 147 G HA3 0.524 4.660 3.960 0.293 0.000 0.300 147 G C -0.614 174.123 174.900 -0.272 0.000 1.331 147 G CA 0.012 44.963 45.100 -0.248 0.000 0.905 147 G HN 1.045 nan 8.290 nan 0.000 0.587 148 G N -1.480 107.128 108.800 -0.321 0.000 3.233 148 G HA2 0.408 4.544 3.960 0.293 0.000 0.686 148 G HA3 0.408 4.544 3.960 0.293 0.000 0.686 148 G C 0.283 174.959 174.900 -0.375 0.000 1.153 148 G CA 0.540 45.529 45.100 -0.184 0.000 0.853 148 G HN 1.627 nan 8.290 nan 0.000 0.582 149 S N 0.697 116.310 115.700 -0.146 0.000 2.738 149 S HA 0.299 4.945 4.470 0.293 0.000 0.216 149 S C 0.817 175.320 174.600 -0.161 0.000 0.968 149 S CA 0.246 58.358 58.200 -0.146 0.000 0.879 149 S CB -0.104 63.116 63.200 0.034 0.000 0.837 149 S HN 0.575 nan 8.310 nan 0.000 0.622 150 Y N 2.848 123.095 120.300 -0.089 0.000 2.717 150 Y HA 0.041 4.767 4.550 0.292 0.000 0.330 150 Y C 1.861 177.708 175.900 -0.088 0.000 1.217 150 Y CA 0.044 58.079 58.100 -0.108 0.000 1.506 150 Y CB 0.269 38.684 38.460 -0.075 0.000 1.268 150 Y HN 0.173 nan 8.280 nan 0.000 0.561 151 S N 1.201 116.931 115.700 0.050 0.000 2.387 151 S HA -0.265 4.381 4.470 0.293 0.000 0.230 151 S C 2.219 176.821 174.600 0.002 0.000 1.035 151 S CA 1.632 59.845 58.200 0.022 0.000 1.014 151 S CB -0.443 62.816 63.200 0.099 0.000 0.836 151 S HN 0.885 nan 8.310 nan 0.000 0.466 152 S N 1.811 117.555 115.700 0.073 0.000 2.370 152 S HA -0.137 4.509 4.470 0.293 0.000 0.226 152 S C 2.115 176.722 174.600 0.011 0.000 1.033 152 S CA 1.410 59.630 58.200 0.034 0.000 1.011 152 S CB -1.042 62.185 63.200 0.045 0.000 0.852 152 S HN 0.528 nan 8.310 nan 0.000 0.457 153 V N 0.617 120.555 119.914 0.039 0.000 2.379 153 V HA -0.051 4.245 4.120 0.293 0.000 0.245 153 V C 2.248 178.343 176.094 0.002 0.000 1.044 153 V CA 2.191 64.508 62.300 0.029 0.000 1.036 153 V CB -1.372 30.487 31.823 0.060 0.000 0.664 153 V HN 0.500 nan 8.190 nan 0.000 0.453 154 S N 0.651 116.335 115.700 -0.027 0.000 2.374 154 S HA -0.122 4.524 4.470 0.293 0.000 0.227 154 S C 1.797 176.291 174.600 -0.177 0.000 1.037 154 S CA 2.314 60.475 58.200 -0.065 0.000 1.024 154 S CB -0.556 62.593 63.200 -0.085 0.000 0.861 154 S HN 0.677 nan 8.310 nan 0.000 0.456 155 I N 1.272 121.692 120.570 -0.250 0.000 2.142 155 I HA -0.199 4.147 4.170 0.293 0.000 0.240 155 I C 2.761 178.858 176.117 -0.033 0.000 1.078 155 I CA 1.071 62.190 61.300 -0.302 0.000 1.343 155 I CB -0.347 37.480 38.000 -0.289 0.000 1.046 155 I HN 0.235 nan 8.210 nan 0.000 0.405 156 Q N 0.263 120.063 119.800 -0.000 0.000 2.084 156 Q HA -0.150 4.366 4.340 0.293 0.000 0.202 156 Q C 2.483 178.519 176.000 0.061 0.000 0.978 156 Q CA 1.398 57.227 55.803 0.044 0.000 0.844 156 Q CB -0.620 28.136 28.738 0.029 0.000 0.898 156 Q HN 0.393 nan 8.270 nan 0.000 0.426 157 V N 1.168 121.113 119.914 0.052 0.000 2.343 157 V HA -0.255 4.040 4.120 0.293 0.000 0.247 157 V C 2.357 178.523 176.094 0.120 0.000 1.051 157 V CA 1.753 64.104 62.300 0.085 0.000 1.036 157 V CB -1.016 30.863 31.823 0.093 0.000 0.654 157 V HN 0.340 nan 8.190 nan 0.000 0.451 158 A N 0.117 123.007 122.820 0.116 0.000 1.972 158 A HA -0.214 4.281 4.320 0.293 0.000 0.219 158 A C 2.029 179.733 177.584 0.201 0.000 1.169 158 A CA 1.830 53.980 52.037 0.188 0.000 0.635 158 A CB -0.607 18.488 19.000 0.158 0.000 0.810 158 A HN 0.595 nan 8.150 nan 0.000 0.446 159 N N -0.466 118.342 118.700 0.180 0.000 2.309 159 N HA -0.106 4.810 4.740 0.293 0.000 0.182 159 N C 1.535 177.102 175.510 0.095 0.000 1.018 159 N CA 1.329 54.453 53.050 0.125 0.000 0.876 159 N CB -0.306 38.245 38.487 0.107 0.000 0.972 159 N HN 0.475 nan 8.380 nan 0.000 0.434 160 L N 0.325 121.618 121.223 0.117 0.000 2.102 160 L HA 0.080 4.596 4.340 0.293 0.000 0.202 160 L C 1.753 178.749 176.870 0.210 0.000 1.076 160 L CA 1.017 55.948 54.840 0.153 0.000 0.761 160 L CB -0.650 41.484 42.059 0.125 0.000 0.921 160 L HN -0.080 nan 8.230 nan 0.000 0.444 161 L N 0.508 121.829 121.223 0.164 0.000 2.079 161 L HA -0.166 4.349 4.340 0.293 0.000 0.210 161 L C 2.801 179.672 176.870 0.003 0.000 1.081 161 L CA 2.103 57.025 54.840 0.136 0.000 0.752 161 L CB -1.184 40.947 42.059 0.121 0.000 0.896 161 L HN 0.470 nan 8.230 nan 0.000 0.433 162 R N -1.341 119.143 120.500 -0.026 0.000 2.120 162 R HA -0.150 4.366 4.340 0.293 0.000 0.234 162 R C 1.871 177.990 176.300 -0.303 0.000 1.123 162 R CA 1.051 57.026 56.100 -0.209 0.000 0.975 162 R CB -0.728 29.601 30.300 0.049 0.000 0.866 162 R HN 0.153 nan 8.270 nan 0.000 0.446 163 L N 0.356 121.468 121.223 -0.185 0.000 2.265 163 L HA -0.030 4.486 4.340 0.293 0.000 0.215 163 L C 0.944 177.377 176.870 -0.727 0.000 1.117 163 L CA 1.463 56.050 54.840 -0.421 0.000 0.782 163 L CB -0.502 41.286 42.059 -0.451 0.000 0.914 163 L HN 0.188 nan 8.230 nan 0.000 0.441 164 F N -1.499 118.334 119.950 -0.195 0.000 2.735 164 F HA 0.272 4.975 4.527 0.293 0.000 0.304 164 F C 0.650 176.287 175.800 -0.272 0.000 1.119 164 F CA -0.854 57.045 58.000 -0.169 0.000 1.280 164 F CB -0.473 38.472 39.000 -0.090 0.000 0.994 164 F HN -0.078 nan 8.300 nan 0.000 0.520 165 Q N 0.849 120.363 119.800 -0.476 0.000 2.435 165 Q HA -0.197 4.318 4.340 0.293 0.000 0.312 165 Q C -0.636 175.111 176.000 -0.421 0.000 1.333 165 Q CA 0.705 55.972 55.803 -0.893 0.000 0.883 165 Q CB -1.750 26.830 28.738 -0.263 0.000 1.170 165 Q HN 0.525 nan 8.270 nan 0.000 0.443 166 I N 1.651 122.034 120.570 -0.312 0.000 2.328 166 I HA 0.309 4.655 4.170 0.293 0.000 0.287 166 I C -1.838 174.326 176.117 0.078 0.000 1.012 166 I CA -2.436 58.839 61.300 -0.041 0.000 1.195 166 I CB 1.069 39.063 38.000 -0.009 0.000 1.350 166 I HN -0.048 nan 8.210 nan 0.000 0.464 167 P HA -0.004 nan 4.420 nan 0.000 0.269 167 P C -1.089 176.272 177.300 0.101 0.000 1.209 167 P CA -0.059 63.190 63.100 0.248 0.000 0.776 167 P CB 0.907 32.752 31.700 0.241 0.000 0.876 168 Q N 2.002 121.879 119.800 0.129 0.000 2.331 168 Q HA 0.569 5.085 4.340 0.293 0.000 0.272 168 Q C -1.628 174.339 176.000 -0.056 0.000 1.062 168 Q CA -0.724 55.113 55.803 0.057 0.000 0.806 168 Q CB 1.547 30.392 28.738 0.178 0.000 1.312 168 Q HN 0.362 nan 8.270 nan 0.000 0.431 169 I N 2.333 122.848 120.570 -0.091 0.000 2.439 169 I HA 0.261 4.607 4.170 0.293 0.000 0.283 169 I C -0.380 175.670 176.117 -0.111 0.000 1.023 169 I CA -0.585 60.644 61.300 -0.120 0.000 1.100 169 I CB 2.040 40.086 38.000 0.076 0.000 1.238 169 I HN 0.462 nan 8.210 nan 0.000 0.445 170 S N 4.536 120.085 115.700 -0.251 0.000 2.554 170 S HA 0.348 4.994 4.470 0.293 0.000 0.278 170 S C 0.276 174.792 174.600 -0.141 0.000 1.242 170 S CA -0.357 57.710 58.200 -0.223 0.000 1.051 170 S CB 0.572 63.772 63.200 0.001 0.000 0.986 170 S HN 0.533 nan 8.310 nan 0.000 0.502 171 Y N 2.236 122.580 120.300 0.073 0.000 2.507 171 Y HA 0.719 5.444 4.550 0.293 0.000 0.254 171 Y C 0.887 176.806 175.900 0.031 0.000 1.171 171 Y CA -0.105 58.062 58.100 0.112 0.000 1.238 171 Y CB -0.382 38.181 38.460 0.172 0.000 1.148 171 Y HN 0.613 nan 8.280 nan 0.000 0.525 172 A N -0.999 121.730 122.820 -0.151 0.000 2.212 172 A HA 0.229 4.725 4.320 0.293 0.000 0.169 172 A C 0.529 178.056 177.584 -0.095 0.000 1.802 172 A CA -0.115 51.876 52.037 -0.076 0.000 1.344 172 A CB -0.520 18.504 19.000 0.040 0.000 1.566 172 A HN 0.079 nan 8.150 nan 0.000 0.419 173 S N 2.326 117.975 115.700 -0.086 0.000 2.506 173 S HA 0.283 4.929 4.470 0.293 0.000 0.291 173 S C 1.230 175.888 174.600 0.097 0.000 1.230 173 S CA 0.783 58.986 58.200 0.005 0.000 1.107 173 S CB 0.528 63.745 63.200 0.029 0.000 0.942 173 S HN 0.655 nan 8.310 nan 0.000 0.502 174 T N -0.560 114.081 114.554 0.146 0.000 3.069 174 T HA 0.170 4.696 4.350 0.293 0.000 0.252 174 T C 0.731 175.557 174.700 0.210 0.000 1.053 174 T CA -0.376 61.849 62.100 0.209 0.000 0.964 174 T CB 0.147 69.183 68.868 0.279 0.000 1.005 174 T HN 0.423 nan 8.240 nan 0.000 0.532 175 S N 0.903 116.702 115.700 0.164 0.000 2.546 175 S HA 0.431 5.077 4.470 0.293 0.000 0.290 175 S C 1.735 176.349 174.600 0.023 0.000 1.290 175 S CA 0.058 58.304 58.200 0.076 0.000 1.069 175 S CB 0.299 63.507 63.200 0.014 0.000 0.846 175 S HN 0.573 nan 8.310 nan 0.000 0.495 176 A N 5.653 128.478 122.820 0.008 0.000 2.019 176 A HA -0.071 4.424 4.320 0.293 0.000 0.219 176 A C 2.108 179.670 177.584 -0.037 0.000 1.164 176 A CA 1.418 53.450 52.037 -0.008 0.000 0.644 176 A CB -0.423 18.562 19.000 -0.025 0.000 0.805 176 A HN 0.948 nan 8.150 nan 0.000 0.449 177 K N -0.363 120.008 120.400 -0.048 0.000 2.103 177 K HA -0.096 4.400 4.320 0.293 0.000 0.207 177 K C 1.509 178.100 176.600 -0.014 0.000 1.048 177 K CA 1.367 57.647 56.287 -0.012 0.000 0.930 177 K CB -0.424 32.066 32.500 -0.016 0.000 0.716 177 K HN 0.486 nan 8.250 nan 0.000 0.444 178 L N 1.035 122.131 121.223 -0.211 0.000 2.549 178 L HA -0.134 4.382 4.340 0.293 0.000 0.230 178 L C 1.709 178.636 176.870 0.094 0.000 1.162 178 L CA 0.597 55.238 54.840 -0.331 0.000 0.834 178 L CB -0.165 41.579 42.059 -0.526 0.000 0.947 178 L HN 0.083 nan 8.230 nan 0.000 0.452 179 S N -1.655 114.110 115.700 0.108 0.000 2.562 179 S HA -0.047 4.599 4.470 0.293 0.000 0.221 179 S C 0.646 175.363 174.600 0.195 0.000 0.975 179 S CA 0.009 58.295 58.200 0.143 0.000 0.918 179 S CB -0.211 62.931 63.200 -0.098 0.000 0.772 179 S HN 0.314 nan 8.310 nan 0.000 0.531 180 D N 2.341 122.868 120.400 0.213 0.000 2.402 180 D HA 0.100 4.916 4.640 0.293 0.000 0.235 180 D C 0.628 177.056 176.300 0.214 0.000 1.226 180 D CA -0.094 54.022 54.000 0.194 0.000 0.918 180 D CB 0.381 41.267 40.800 0.142 0.000 1.043 180 D HN -0.150 nan 8.370 nan 0.000 0.506 181 K N 1.483 122.018 120.400 0.225 0.000 2.589 181 K HA -0.038 4.458 4.320 0.293 0.000 0.192 181 K C 1.423 178.054 176.600 0.052 0.000 1.029 181 K CA 0.189 56.573 56.287 0.161 0.000 1.031 181 K CB -0.204 32.399 32.500 0.172 0.000 0.821 181 K HN 0.393 nan 8.250 nan 0.000 0.502 182 S N -0.835 114.872 115.700 0.012 0.000 2.517 182 S HA 0.135 4.780 4.470 0.293 0.000 0.214 182 S C 1.723 176.245 174.600 -0.129 0.000 0.991 182 S CA -0.205 57.971 58.200 -0.040 0.000 0.906 182 S CB 0.332 63.516 63.200 -0.026 0.000 0.789 182 S HN 0.235 nan 8.310 nan 0.000 0.513 183 R N -0.891 119.457 120.500 -0.254 0.000 2.276 183 R HA 0.298 4.814 4.340 0.293 0.000 0.195 183 R C -0.275 175.606 176.300 -0.698 0.000 0.908 183 R CA 0.304 56.069 56.100 -0.557 0.000 1.083 183 R CB 0.265 30.040 30.300 -0.875 0.000 1.182 183 R HN 0.449 nan 8.270 nan 0.000 0.608 184 Y N 1.950 122.263 120.300 0.022 0.000 2.696 184 Y HA 0.121 4.847 4.550 0.293 0.000 0.378 184 Y C 0.223 176.160 175.900 0.062 0.000 1.012 184 Y CA -0.948 57.176 58.100 0.041 0.000 1.396 184 Y CB 0.247 38.695 38.460 -0.021 0.000 1.415 184 Y HN 0.102 nan 8.280 nan 0.000 0.569 185 D N -1.166 119.263 120.400 0.048 0.000 2.378 185 D HA -0.179 4.637 4.640 0.293 0.000 0.227 185 D C 0.323 176.245 176.300 -0.630 0.000 1.012 185 D CA 0.808 54.726 54.000 -0.137 0.000 0.905 185 D CB -0.193 40.537 40.800 -0.117 0.000 0.895 185 D HN 0.436 nan 8.370 nan 0.000 0.532 186 Y N -0.873 119.183 120.300 -0.407 0.000 2.682 186 Y HA 0.295 5.021 4.550 0.293 0.000 0.251 186 Y C -0.600 175.119 175.900 -0.302 0.000 1.172 186 Y CA -0.999 56.675 58.100 -0.710 0.000 1.186 186 Y CB 0.301 38.602 38.460 -0.265 0.000 1.216 186 Y HN -0.136 nan 8.280 nan 0.000 0.540 187 F N 1.097 120.982 119.950 -0.108 0.000 2.469 187 F HA 0.825 5.528 4.527 0.292 0.000 0.332 187 F C -0.352 175.619 175.800 0.284 0.000 1.103 187 F CA -0.893 57.198 58.000 0.153 0.000 0.979 187 F CB 0.813 39.899 39.000 0.144 0.000 1.137 187 F HN -0.105 nan 8.300 nan 0.000 0.463 188 A N 6.110 128.611 122.820 -0.532 0.000 2.569 188 A HA 0.950 5.446 4.320 0.293 0.000 0.290 188 A C -1.412 175.728 177.584 -0.740 0.000 1.136 188 A CA -0.954 50.816 52.037 -0.445 0.000 0.710 188 A CB 2.021 20.707 19.000 -0.525 0.000 1.303 188 A HN 0.891 nan 8.150 nan 0.000 0.413 189 R N -0.891 119.513 120.500 -0.159 0.000 2.629 189 R HA 0.488 5.004 4.340 0.293 0.000 0.266 189 R C -0.688 175.792 176.300 0.301 0.000 1.051 189 R CA 0.085 56.184 56.100 -0.001 0.000 0.895 189 R CB 0.804 31.117 30.300 0.022 0.000 1.246 189 R HN 0.765 nan 8.270 nan 0.000 0.459 190 T N -1.414 113.293 114.554 0.256 0.000 3.235 190 T HA 0.233 4.758 4.350 0.293 0.000 0.251 190 T C 0.807 175.571 174.700 0.107 0.000 1.060 190 T CA 0.206 62.444 62.100 0.230 0.000 0.949 190 T CB -0.789 68.290 68.868 0.352 0.000 1.020 190 T HN 0.478 nan 8.240 nan 0.000 0.564 191 V N -2.869 117.040 119.914 -0.008 0.000 3.102 191 V HA 0.844 5.140 4.120 0.293 0.000 0.312 191 V C -3.133 172.968 176.094 0.011 0.000 1.135 191 V CA -3.022 59.169 62.300 -0.181 0.000 1.022 191 V CB 2.456 34.056 31.823 -0.371 0.000 1.056 191 V HN -0.094 nan 8.190 nan 0.000 0.436 192 P HA 0.462 nan 4.420 nan 0.000 0.278 192 P C -2.938 174.531 177.300 0.282 0.000 1.258 192 P CA -2.065 61.146 63.100 0.184 0.000 0.811 192 P CB 0.853 32.648 31.700 0.158 0.000 1.063 193 P HA 0.133 nan 4.420 nan 0.000 0.279 193 P C 0.110 177.628 177.300 0.363 0.000 1.239 193 P CA -0.072 63.211 63.100 0.305 0.000 0.789 193 P CB 0.703 32.538 31.700 0.224 0.000 0.933 194 D N 1.174 121.734 120.400 0.267 0.000 2.403 194 D HA -0.128 4.688 4.640 0.293 0.000 0.227 194 D C 1.324 177.702 176.300 0.131 0.000 0.995 194 D CA 0.675 54.822 54.000 0.245 0.000 0.928 194 D CB -0.531 40.397 40.800 0.215 0.000 0.887 194 D HN 0.379 nan 8.370 nan 0.000 0.529 195 F N 0.605 120.508 119.950 -0.078 0.000 2.154 195 F HA -0.299 4.409 4.527 0.303 0.000 0.301 195 F C 1.600 177.222 175.800 -0.296 0.000 1.087 195 F CA 1.534 59.378 58.000 -0.261 0.000 1.274 195 F CB -0.392 38.338 39.000 -0.450 0.000 1.009 195 F HN -0.018 nan 8.300 nan 0.000 0.485 196 Y N -0.181 120.109 120.300 -0.016 0.000 2.269 196 Y HA -0.076 4.648 4.550 0.291 0.000 0.294 196 Y C 2.755 178.328 175.900 -0.545 0.000 1.120 196 Y CA 1.219 59.185 58.100 -0.224 0.000 1.159 196 Y CB -1.035 37.582 38.460 0.262 0.000 1.024 196 Y HN 0.117 nan 8.280 nan 0.000 0.532 197 Q N 0.778 120.415 119.800 -0.271 0.000 2.135 197 Q HA -0.224 4.292 4.340 0.293 0.000 0.204 197 Q C 2.288 178.021 176.000 -0.444 0.000 0.981 197 Q CA 1.582 56.917 55.803 -0.780 0.000 0.856 197 Q CB -0.231 28.284 28.738 -0.371 0.000 0.902 197 Q HN 0.495 nan 8.270 nan 0.000 0.425 198 A N 0.744 123.472 122.820 -0.153 0.000 1.969 198 A HA -0.172 4.324 4.320 0.293 0.000 0.218 198 A C 1.891 179.415 177.584 -0.100 0.000 1.169 198 A CA 1.442 53.493 52.037 0.022 0.000 0.635 198 A CB -0.260 18.762 19.000 0.037 0.000 0.810 198 A HN 0.314 nan 8.150 nan 0.000 0.445 199 K N -0.296 119.896 120.400 -0.347 0.000 2.025 199 K HA -0.003 4.493 4.320 0.293 0.000 0.207 199 K C 2.372 178.711 176.600 -0.435 0.000 1.049 199 K CA 0.996 57.077 56.287 -0.344 0.000 0.933 199 K CB -0.347 31.915 32.500 -0.396 0.000 0.714 199 K HN 0.406 nan 8.250 nan 0.000 0.438 200 A N 1.638 123.898 122.820 -0.933 0.000 1.917 200 A HA -0.221 4.275 4.320 0.293 0.000 0.219 200 A C 2.190 179.585 177.584 -0.315 0.000 1.182 200 A CA 1.790 53.241 52.037 -0.975 0.000 0.633 200 A CB -0.540 17.785 19.000 -1.126 0.000 0.819 200 A HN 0.203 nan 8.150 nan 0.000 0.448 201 M N -0.826 118.636 119.600 -0.229 0.000 2.086 201 M HA -0.135 4.521 4.480 0.293 0.000 0.261 201 M C 2.564 178.981 176.300 0.196 0.000 1.067 201 M CA 1.514 56.789 55.300 -0.040 0.000 1.116 201 M CB -0.398 32.124 32.600 -0.130 0.000 1.348 201 M HN 0.478 nan 8.290 nan 0.000 0.407 202 A N 0.050 123.052 122.820 0.304 0.000 1.933 202 A HA -0.167 4.329 4.320 0.293 0.000 0.218 202 A C 1.895 179.617 177.584 0.230 0.000 1.175 202 A CA 1.619 53.878 52.037 0.370 0.000 0.628 202 A CB -0.669 18.421 19.000 0.150 0.000 0.814 202 A HN 0.537 nan 8.150 nan 0.000 0.444 203 E N -0.553 119.741 120.200 0.156 0.000 2.274 203 E HA -0.067 4.459 4.350 0.293 0.000 0.194 203 E C 1.732 178.465 176.600 0.221 0.000 0.996 203 E CA 0.713 57.224 56.400 0.184 0.000 0.840 203 E CB -0.178 29.659 29.700 0.227 0.000 0.772 203 E HN 0.715 nan 8.360 nan 0.000 0.491 204 I N 0.859 121.568 120.570 0.231 0.000 2.286 204 I HA -0.246 4.100 4.170 0.293 0.000 0.245 204 I C 2.264 178.620 176.117 0.398 0.000 1.104 204 I CA 0.787 62.270 61.300 0.304 0.000 1.397 204 I CB -0.117 38.064 38.000 0.302 0.000 1.072 204 I HN 0.117 nan 8.210 nan 0.000 0.417 205 L N 0.230 121.713 121.223 0.434 0.000 1.994 205 L HA -0.221 4.295 4.340 0.293 0.000 0.208 205 L C 2.733 179.771 176.870 0.279 0.000 1.071 205 L CA 1.317 56.469 54.840 0.521 0.000 0.745 205 L CB -0.726 41.685 42.059 0.587 0.000 0.892 205 L HN 0.209 nan 8.230 nan 0.000 0.431 206 R N 0.132 120.772 120.500 0.232 0.000 2.200 206 R HA -0.217 4.299 4.340 0.293 0.000 0.234 206 R C 2.030 178.362 176.300 0.053 0.000 1.127 206 R CA 1.381 57.561 56.100 0.133 0.000 0.989 206 R CB -0.678 29.695 30.300 0.123 0.000 0.869 206 R HN 0.279 nan 8.270 nan 0.000 0.459 207 F N -0.567 119.327 119.950 -0.093 0.000 2.074 207 F HA 0.015 4.708 4.527 0.278 0.000 0.293 207 F C 1.064 176.582 175.800 -0.470 0.000 1.116 207 F CA 1.315 59.143 58.000 -0.287 0.000 1.212 207 F CB -0.253 38.519 39.000 -0.380 0.000 0.998 207 F HN -0.012 nan 8.300 nan 0.000 0.471 208 F N 1.610 121.322 119.950 -0.396 0.000 2.725 208 F HA 0.136 4.820 4.527 0.262 0.000 0.303 208 F C 0.614 176.025 175.800 -0.648 0.000 1.167 208 F CA 0.103 57.661 58.000 -0.738 0.000 1.403 208 F CB -1.132 37.042 39.000 -1.376 0.000 1.077 208 F HN 0.043 nan 8.300 nan 0.000 0.537 209 N N -0.923 117.634 118.700 -0.239 0.000 2.721 209 N HA -0.214 4.702 4.740 0.293 0.000 0.249 209 N C -1.114 174.488 175.510 0.153 0.000 1.072 209 N CA 0.536 53.558 53.050 -0.047 0.000 0.710 209 N CB -1.326 37.124 38.487 -0.061 0.000 0.993 209 N HN 0.329 nan 8.380 nan 0.000 0.547 210 W N 0.820 122.227 121.300 0.179 0.000 2.497 210 W HA 0.232 4.983 4.660 0.152 0.000 0.354 210 W C 1.259 177.883 176.519 0.176 0.000 1.111 210 W CA -0.304 57.145 57.345 0.172 0.000 1.510 210 W CB -0.558 29.009 29.460 0.178 0.000 1.466 210 W HN -0.044 nan 8.180 nan 0.000 0.409 211 T N 1.415 116.199 114.554 0.382 0.000 3.060 211 T HA -0.056 4.470 4.350 0.293 0.000 0.249 211 T C -0.520 174.383 174.700 0.338 0.000 1.079 211 T CA 0.680 62.961 62.100 0.302 0.000 1.013 211 T CB -0.024 68.998 68.868 0.257 0.000 0.975 211 T HN 0.105 nan 8.240 nan 0.000 0.518 212 Y N 3.016 123.421 120.300 0.175 0.000 2.488 212 Y HA 0.522 5.233 4.550 0.268 0.000 0.330 212 Y C -0.659 175.296 175.900 0.092 0.000 1.013 212 Y CA -1.858 56.308 58.100 0.110 0.000 1.304 212 Y CB 0.710 39.215 38.460 0.074 0.000 1.098 212 Y HN -0.016 nan 8.280 nan 0.000 0.498 213 V N 0.737 120.587 119.914 -0.107 0.000 3.040 213 V HA 0.795 5.091 4.120 0.293 0.000 0.312 213 V C -0.522 175.469 176.094 -0.172 0.000 1.115 213 V CA -0.758 61.480 62.300 -0.103 0.000 0.998 213 V CB 1.901 33.762 31.823 0.063 0.000 1.042 213 V HN 0.511 nan 8.190 nan 0.000 0.433 214 S N 1.245 116.861 115.700 -0.139 0.000 2.638 214 S HA 0.880 5.526 4.470 0.293 0.000 0.298 214 S C -0.058 174.520 174.600 -0.036 0.000 1.111 214 S CA -0.101 58.031 58.200 -0.114 0.000 1.027 214 S CB 1.674 64.791 63.200 -0.137 0.000 1.064 214 S HN 1.348 nan 8.310 nan 0.000 0.525 215 T N -1.333 113.220 114.554 -0.000 0.000 2.900 215 T HA 0.738 5.264 4.350 0.293 0.000 0.295 215 T C -1.161 173.555 174.700 0.027 0.000 1.044 215 T CA -0.769 61.354 62.100 0.038 0.000 0.995 215 T CB 1.477 70.416 68.868 0.118 0.000 1.072 215 T HN 0.419 nan 8.240 nan 0.000 0.473 216 V N 1.481 121.423 119.914 0.047 0.000 2.525 216 V HA 0.836 5.132 4.120 0.293 0.000 0.299 216 V C -0.661 175.474 176.094 0.070 0.000 1.034 216 V CA -0.378 61.946 62.300 0.041 0.000 0.863 216 V CB 1.100 32.949 31.823 0.044 0.000 0.999 216 V HN 1.505 nan 8.190 nan 0.000 0.423 217 A N 4.439 127.290 122.820 0.052 0.000 2.380 217 A HA 0.887 5.383 4.320 0.293 0.000 0.315 217 A C -0.153 177.469 177.584 0.063 0.000 1.101 217 A CA -0.545 51.538 52.037 0.077 0.000 0.771 217 A CB 1.992 21.011 19.000 0.032 0.000 1.287 217 A HN 0.816 nan 8.150 nan 0.000 0.436 218 S N 0.718 116.489 115.700 0.119 0.000 2.565 218 S HA 0.244 4.890 4.470 0.293 0.000 0.274 218 S C 0.086 174.733 174.600 0.079 0.000 1.309 218 S CA -0.350 57.919 58.200 0.116 0.000 1.043 218 S CB 0.562 63.888 63.200 0.209 0.000 0.939 218 S HN 0.682 nan 8.310 nan 0.000 0.504 219 E N 0.867 121.094 120.200 0.046 0.000 2.392 219 E HA 0.454 4.980 4.350 0.293 0.000 0.264 219 E C 0.583 177.215 176.600 0.053 0.000 1.024 219 E CA 0.221 56.637 56.400 0.027 0.000 0.903 219 E CB 0.586 30.291 29.700 0.008 0.000 0.963 219 E HN 0.820 nan 8.360 nan 0.000 0.432 220 G N 2.273 111.096 108.800 0.038 0.000 2.347 220 G HA2 -0.149 3.987 3.960 0.293 0.000 0.341 220 G HA3 -0.149 3.987 3.960 0.293 0.000 0.341 220 G C -0.282 174.644 174.900 0.043 0.000 1.287 220 G CA -0.589 44.544 45.100 0.054 0.000 0.984 220 G HN 0.551 nan 8.290 nan 0.000 0.526 221 D N -0.969 119.464 120.400 0.055 0.000 2.347 221 D HA 0.007 4.823 4.640 0.293 0.000 0.215 221 D C 1.443 177.774 176.300 0.051 0.000 0.976 221 D CA 1.253 55.269 54.000 0.025 0.000 0.884 221 D CB 0.398 41.199 40.800 0.003 0.000 0.915 221 D HN 0.329 nan 8.370 nan 0.000 0.526 222 Y N 1.565 121.875 120.300 0.016 0.000 2.186 222 Y HA 0.114 4.842 4.550 0.297 0.000 0.286 222 Y C 2.436 178.360 175.900 0.040 0.000 1.109 222 Y CA 1.740 59.876 58.100 0.061 0.000 1.099 222 Y CB -0.642 37.897 38.460 0.132 0.000 1.030 222 Y HN -0.120 nan 8.280 nan 0.000 0.495 223 G N 0.017 108.831 108.800 0.023 0.000 2.433 223 G HA2 -0.238 3.898 3.960 0.293 0.000 0.216 223 G HA3 -0.238 3.898 3.960 0.293 0.000 0.216 223 G C 1.442 176.214 174.900 -0.214 0.000 1.186 223 G CA 1.129 46.189 45.100 -0.066 0.000 0.779 223 G HN 0.519 nan 8.290 nan 0.000 0.543 224 E N -0.081 120.045 120.200 -0.123 0.000 2.031 224 E HA -0.140 4.386 4.350 0.293 0.000 0.193 224 E C 2.939 179.411 176.600 -0.213 0.000 0.994 224 E CA 1.721 58.040 56.400 -0.134 0.000 0.800 224 E CB -0.356 29.303 29.700 -0.068 0.000 0.752 224 E HN 0.574 nan 8.360 nan 0.000 0.447 225 T N -1.503 112.921 114.554 -0.218 0.000 2.867 225 T HA -0.076 4.450 4.350 0.293 0.000 0.268 225 T C 2.022 176.485 174.700 -0.396 0.000 1.057 225 T CA 1.121 63.083 62.100 -0.229 0.000 1.136 225 T CB -0.540 68.234 68.868 -0.157 0.000 0.874 225 T HN 0.207 nan 8.240 nan 0.000 0.466 226 G N 1.469 109.838 108.800 -0.719 0.000 2.404 226 G HA2 -0.040 4.095 3.960 0.293 0.000 0.215 226 G HA3 -0.040 4.095 3.960 0.293 0.000 0.215 226 G C 1.499 175.667 174.900 -1.221 0.000 1.174 226 G CA 0.509 44.743 45.100 -1.443 0.000 0.780 226 G HN 0.420 nan 8.290 nan 0.000 0.537 227 I N 1.182 121.260 120.570 -0.820 0.000 2.394 227 I HA -0.055 4.291 4.170 0.293 0.000 0.251 227 I C 2.549 178.603 176.117 -0.105 0.000 1.136 227 I CA 0.982 62.127 61.300 -0.259 0.000 1.425 227 I CB -0.745 37.199 38.000 -0.093 0.000 1.079 227 I HN 0.338 nan 8.210 nan 0.000 0.425 228 E N 0.485 120.581 120.200 -0.173 0.000 2.077 228 E HA -0.202 4.323 4.350 0.293 0.000 0.193 228 E C 2.284 178.824 176.600 -0.101 0.000 0.989 228 E CA 1.370 57.705 56.400 -0.109 0.000 0.800 228 E CB -0.057 29.578 29.700 -0.110 0.000 0.746 228 E HN 0.479 nan 8.360 nan 0.000 0.452 229 A N 1.155 123.892 122.820 -0.139 0.000 1.883 229 A HA -0.214 4.282 4.320 0.293 0.000 0.217 229 A C 1.995 179.544 177.584 -0.058 0.000 1.186 229 A CA 1.321 53.299 52.037 -0.099 0.000 0.624 229 A CB -0.807 18.118 19.000 -0.125 0.000 0.822 229 A HN 0.361 nan 8.150 nan 0.000 0.444 230 F N 1.115 120.976 119.950 -0.149 0.000 2.095 230 F HA -0.191 4.478 4.527 0.236 0.000 0.298 230 F C 2.103 177.875 175.800 -0.047 0.000 1.104 230 F CA 2.254 60.214 58.000 -0.067 0.000 1.232 230 F CB -0.617 38.387 39.000 0.007 0.000 0.987 230 F HN 0.398 nan 8.300 nan 0.000 0.475 231 E N -0.149 119.894 120.200 -0.262 0.000 2.070 231 E HA -0.309 4.217 4.350 0.293 0.000 0.197 231 E C 2.214 178.646 176.600 -0.279 0.000 1.004 231 E CA 1.899 58.107 56.400 -0.320 0.000 0.805 231 E CB -0.332 29.299 29.700 -0.116 0.000 0.744 231 E HN 0.622 nan 8.360 nan 0.000 0.451 232 Q N 0.228 119.920 119.800 -0.181 0.000 2.084 232 Q HA -0.178 4.338 4.340 0.293 0.000 0.202 232 Q C 2.075 177.983 176.000 -0.153 0.000 0.978 232 Q CA 0.994 56.719 55.803 -0.130 0.000 0.844 232 Q CB 0.034 28.725 28.738 -0.079 0.000 0.898 232 Q HN 0.186 nan 8.270 nan 0.000 0.426 233 E N 0.363 120.445 120.200 -0.196 0.000 2.204 233 E HA -0.118 4.407 4.350 0.293 0.000 0.194 233 E C 1.819 178.287 176.600 -0.219 0.000 0.989 233 E CA 0.951 57.246 56.400 -0.174 0.000 0.824 233 E CB -0.130 29.481 29.700 -0.149 0.000 0.756 233 E HN 0.354 nan 8.360 nan 0.000 0.477 234 A N 1.534 124.113 122.820 -0.401 0.000 1.855 234 A HA -0.167 4.329 4.320 0.293 0.000 0.215 234 A C 2.210 179.691 177.584 -0.173 0.000 1.191 234 A CA 1.306 53.115 52.037 -0.379 0.000 0.613 234 A CB -0.445 18.180 19.000 -0.625 0.000 0.829 234 A HN 0.104 nan 8.150 nan 0.000 0.442 235 R N -0.444 119.964 120.500 -0.153 0.000 2.112 235 R HA -0.167 4.349 4.340 0.293 0.000 0.242 235 R C 2.074 178.345 176.300 -0.048 0.000 1.137 235 R CA 1.840 57.894 56.100 -0.078 0.000 0.944 235 R CB -0.785 29.474 30.300 -0.068 0.000 0.857 235 R HN 0.529 nan 8.270 nan 0.000 0.435 236 L N 0.221 121.412 121.223 -0.053 0.000 2.189 236 L HA -0.200 4.315 4.340 0.293 0.000 0.214 236 L C 1.571 178.434 176.870 -0.012 0.000 1.097 236 L CA 1.404 56.228 54.840 -0.026 0.000 0.764 236 L CB -0.256 41.789 42.059 -0.024 0.000 0.900 236 L HN 0.173 nan 8.230 nan 0.000 0.436 237 R N 0.024 120.514 120.500 -0.016 0.000 2.609 237 R HA 0.152 4.667 4.340 0.293 0.000 0.326 237 R C -0.241 176.072 176.300 0.021 0.000 1.090 237 R CA -0.270 55.837 56.100 0.010 0.000 1.072 237 R CB 0.037 30.351 30.300 0.024 0.000 1.330 237 R HN 0.201 nan 8.270 nan 0.000 0.572 238 N N 1.501 120.209 118.700 0.013 0.000 2.669 238 N HA -0.205 4.711 4.740 0.293 0.000 0.266 238 N C -0.943 174.603 175.510 0.060 0.000 1.024 238 N CA 1.163 54.232 53.050 0.032 0.000 0.766 238 N CB -0.750 37.759 38.487 0.037 0.000 0.898 238 N HN 0.409 nan 8.380 nan 0.000 0.548 239 I N 0.500 121.095 120.570 0.041 0.000 2.439 239 I HA 0.241 4.587 4.170 0.293 0.000 0.285 239 I C 0.339 176.485 176.117 0.049 0.000 1.021 239 I CA -0.663 60.683 61.300 0.076 0.000 1.091 239 I CB 1.689 39.728 38.000 0.066 0.000 1.242 239 I HN 0.074 nan 8.210 nan 0.000 0.439 240 c N 6.038 124.705 118.600 0.110 0.000 2.398 240 c HA 0.512 5.258 4.570 0.293 0.000 0.364 240 c C 0.383 174.497 174.090 0.039 0.000 1.219 240 c CA -0.626 55.759 56.329 0.093 0.000 2.312 240 c CB 1.287 43.906 42.510 0.181 0.000 2.428 240 c HN 0.627 nan 8.230 nan 0.000 0.564 241 I N 2.291 122.853 120.570 -0.013 0.000 2.330 241 I HA 0.382 4.728 4.170 0.293 0.000 0.289 241 I C 1.096 177.109 176.117 -0.173 0.000 1.001 241 I CA -0.211 61.042 61.300 -0.078 0.000 1.193 241 I CB 1.337 39.326 38.000 -0.019 0.000 1.345 241 I HN 0.868 nan 8.210 nan 0.000 0.461 242 A N 4.966 127.523 122.820 -0.439 0.000 1.858 242 A HA -0.069 4.427 4.320 0.293 0.000 0.216 242 A C 1.107 178.584 177.584 -0.178 0.000 1.190 242 A CA 1.767 53.484 52.037 -0.533 0.000 0.617 242 A CB -0.187 18.290 19.000 -0.872 0.000 0.827 242 A HN 0.629 nan 8.150 nan 0.000 0.443 243 T N -1.852 112.619 114.554 -0.138 0.000 3.295 243 T HA 0.518 5.043 4.350 0.293 0.000 0.331 243 T C -1.392 173.282 174.700 -0.045 0.000 1.142 243 T CA 0.115 62.177 62.100 -0.063 0.000 1.078 243 T CB 1.108 69.949 68.868 -0.044 0.000 1.150 243 T HN 0.887 nan 8.240 nan 0.000 0.465 244 A N 4.683 127.489 122.820 -0.024 0.000 2.478 244 A HA 0.681 5.177 4.320 0.293 0.000 0.327 244 A C 0.255 177.831 177.584 -0.014 0.000 1.431 244 A CA -0.488 51.544 52.037 -0.008 0.000 1.014 244 A CB 0.211 19.211 19.000 0.000 0.000 1.143 244 A HN 0.710 nan 8.150 nan 0.000 0.532 245 E N 1.554 121.744 120.200 -0.018 0.000 2.250 245 E HA 0.564 5.090 4.350 0.293 0.000 0.265 245 E C -0.343 176.239 176.600 -0.030 0.000 1.033 245 E CA -0.369 56.013 56.400 -0.030 0.000 0.888 245 E CB 1.753 31.430 29.700 -0.038 0.000 1.151 245 E HN 0.713 nan 8.360 nan 0.000 0.412 246 K N -1.676 118.692 120.400 -0.054 0.000 2.570 246 K HA 0.403 4.899 4.320 0.293 0.000 0.256 246 K C -0.789 175.747 176.600 -0.107 0.000 0.939 246 K CA -0.799 55.453 56.287 -0.057 0.000 0.833 246 K CB 1.045 33.524 32.500 -0.034 0.000 1.318 246 K HN 0.254 nan 8.250 nan 0.000 0.433 247 V N -0.369 119.461 119.914 -0.140 0.000 2.713 247 V HA 0.921 5.216 4.120 0.293 0.000 0.307 247 V C 0.254 176.284 176.094 -0.106 0.000 1.052 247 V CA 0.102 62.263 62.300 -0.231 0.000 0.967 247 V CB 1.247 32.782 31.823 -0.481 0.000 1.019 247 V HN 0.967 nan 8.190 nan 0.000 0.459 248 G N 2.380 111.126 108.800 -0.091 0.000 3.209 248 G HA2 0.551 4.686 3.960 0.293 0.000 0.236 248 G HA3 0.551 4.686 3.960 0.293 0.000 0.236 248 G C -0.587 174.314 174.900 0.000 0.000 1.329 248 G CA -1.422 43.660 45.100 -0.029 0.000 1.015 248 G HN 0.825 nan 8.290 nan 0.000 0.571 249 R N 0.299 120.801 120.500 0.002 0.000 2.643 249 R HA 0.314 4.830 4.340 0.293 0.000 0.270 249 R C 0.797 177.104 176.300 0.012 0.000 1.061 249 R CA 0.950 57.053 56.100 0.005 0.000 1.107 249 R CB 0.636 30.934 30.300 -0.002 0.000 0.999 249 R HN 1.059 nan 8.270 nan 0.000 0.460 250 S N 0.314 116.023 115.700 0.015 0.000 3.550 250 S HA -0.209 4.437 4.470 0.293 0.000 0.372 250 S C -0.543 174.081 174.600 0.039 0.000 0.966 250 S CA 0.600 58.812 58.200 0.020 0.000 1.229 250 S CB -1.662 61.544 63.200 0.009 0.000 0.917 250 S HN 0.725 nan 8.310 nan 0.000 0.496 251 N N 0.692 119.440 118.700 0.080 0.000 2.473 251 N HA 0.791 5.707 4.740 0.293 0.000 0.291 251 N C 0.283 175.899 175.510 0.178 0.000 1.083 251 N CA -0.531 52.589 53.050 0.117 0.000 0.951 251 N CB 0.898 39.449 38.487 0.106 0.000 1.164 251 N HN 0.565 nan 8.380 nan 0.000 0.480 252 I N 0.710 121.366 120.570 0.143 0.000 3.076 252 I HA 0.355 4.701 4.170 0.293 0.000 0.313 252 I C 1.735 177.958 176.117 0.176 0.000 1.053 252 I CA -0.937 60.431 61.300 0.114 0.000 1.048 252 I CB 1.096 39.130 38.000 0.057 0.000 1.264 252 I HN 0.394 nan 8.210 nan 0.000 0.498 253 R N 1.167 121.722 120.500 0.090 0.000 2.191 253 R HA -0.270 4.246 4.340 0.293 0.000 0.248 253 R C 1.926 178.314 176.300 0.147 0.000 1.127 253 R CA 2.178 58.332 56.100 0.090 0.000 0.943 253 R CB -0.574 29.744 30.300 0.030 0.000 0.891 253 R HN 0.512 nan 8.270 nan 0.000 0.439 254 K N 0.001 120.458 120.400 0.094 0.000 2.173 254 K HA -0.143 4.353 4.320 0.293 0.000 0.207 254 K C 2.210 178.849 176.600 0.066 0.000 1.046 254 K CA 1.775 58.104 56.287 0.071 0.000 0.929 254 K CB -0.116 32.410 32.500 0.044 0.000 0.720 254 K HN 0.123 nan 8.250 nan 0.000 0.453 255 S N -0.049 115.695 115.700 0.073 0.000 2.402 255 S HA -0.091 4.555 4.470 0.293 0.000 0.229 255 S C 1.609 176.142 174.600 -0.113 0.000 1.021 255 S CA 1.020 59.199 58.200 -0.035 0.000 0.974 255 S CB -0.172 62.975 63.200 -0.088 0.000 0.800 255 S HN 0.293 nan 8.310 nan 0.000 0.484 256 Y N 1.868 122.163 120.300 -0.009 0.000 2.269 256 Y HA 0.021 4.746 4.550 0.292 0.000 0.294 256 Y C 2.331 178.234 175.900 0.005 0.000 1.120 256 Y CA 0.535 58.628 58.100 -0.012 0.000 1.159 256 Y CB -0.402 38.039 38.460 -0.031 0.000 1.024 256 Y HN 0.159 nan 8.280 nan 0.000 0.532 257 D N -0.595 119.905 120.400 0.166 0.000 2.123 257 D HA -0.209 4.607 4.640 0.293 0.000 0.196 257 D C 2.262 178.609 176.300 0.078 0.000 0.992 257 D CA 1.760 55.826 54.000 0.110 0.000 0.833 257 D CB -0.443 40.408 40.800 0.085 0.000 0.954 257 D HN 0.254 nan 8.370 nan 0.000 0.455 258 S N 0.013 115.743 115.700 0.050 0.000 2.419 258 S HA -0.108 4.538 4.470 0.293 0.000 0.233 258 S C 2.066 176.674 174.600 0.014 0.000 1.016 258 S CA 0.724 58.938 58.200 0.024 0.000 0.974 258 S CB -0.036 63.164 63.200 0.001 0.000 0.786 258 S HN 0.036 nan 8.310 nan 0.000 0.492 259 V N 2.016 121.933 119.914 0.004 0.000 2.407 259 V HA -0.043 4.253 4.120 0.293 0.000 0.245 259 V C 2.397 178.510 176.094 0.032 0.000 1.041 259 V CA 1.122 63.416 62.300 -0.010 0.000 1.040 259 V CB -0.471 31.320 31.823 -0.053 0.000 0.671 259 V HN 0.470 nan 8.190 nan 0.000 0.455 260 I N 0.293 120.911 120.570 0.080 0.000 2.179 260 I HA -0.211 4.134 4.170 0.293 0.000 0.242 260 I C 2.661 178.863 176.117 0.142 0.000 1.088 260 I CA 1.684 63.064 61.300 0.133 0.000 1.357 260 I CB -1.255 36.853 38.000 0.181 0.000 1.051 260 I HN 0.329 nan 8.210 nan 0.000 0.409 261 R N 0.730 121.293 120.500 0.105 0.000 2.096 261 R HA -0.195 4.320 4.340 0.293 0.000 0.240 261 R C 2.072 178.422 176.300 0.083 0.000 1.139 261 R CA 1.548 57.703 56.100 0.092 0.000 0.952 261 R CB -0.335 30.003 30.300 0.063 0.000 0.854 261 R HN 0.533 nan 8.270 nan 0.000 0.436 262 E N 0.567 120.801 120.200 0.056 0.000 2.204 262 E HA -0.136 4.390 4.350 0.293 0.000 0.194 262 E C 2.049 178.679 176.600 0.051 0.000 0.989 262 E CA 0.737 57.161 56.400 0.041 0.000 0.824 262 E CB -0.028 29.680 29.700 0.013 0.000 0.756 262 E HN 0.358 nan 8.360 nan 0.000 0.477 263 L N 0.469 121.728 121.223 0.060 0.000 2.109 263 L HA -0.113 4.402 4.340 0.293 0.000 0.207 263 L C 2.360 179.389 176.870 0.265 0.000 1.086 263 L CA 0.641 55.516 54.840 0.059 0.000 0.760 263 L CB -0.252 41.684 42.059 -0.206 0.000 0.910 263 L HN 0.152 nan 8.230 nan 0.000 0.437 264 L N -0.571 120.829 121.223 0.296 0.000 2.201 264 L HA -0.192 4.323 4.340 0.293 0.000 0.212 264 L C 2.053 178.995 176.870 0.120 0.000 1.105 264 L CA 0.973 55.950 54.840 0.227 0.000 0.775 264 L CB -0.386 41.774 42.059 0.168 0.000 0.913 264 L HN 0.348 nan 8.230 nan 0.000 0.440 265 Q N 0.245 120.105 119.800 0.101 0.000 2.431 265 Q HA -0.013 4.503 4.340 0.293 0.000 0.210 265 Q C -0.096 175.950 176.000 0.076 0.000 0.958 265 Q CA 0.459 56.303 55.803 0.069 0.000 0.957 265 Q CB 0.285 29.055 28.738 0.052 0.000 1.007 265 Q HN 0.165 nan 8.270 nan 0.000 0.511 266 K N 0.312 120.774 120.400 0.103 0.000 3.207 266 K HA 0.162 4.658 4.320 0.293 0.000 0.166 266 K C -2.159 174.528 176.600 0.144 0.000 1.079 266 K CA -1.353 55.012 56.287 0.130 0.000 0.818 266 K CB 1.152 33.702 32.500 0.084 0.000 0.967 266 K HN -0.044 nan 8.250 nan 0.000 0.594 267 P HA -0.217 nan 4.420 nan 0.000 0.217 267 P C 0.737 178.064 177.300 0.045 0.000 1.151 267 P CA 1.292 64.411 63.100 0.031 0.000 0.849 267 P CB 0.396 32.095 31.700 -0.002 0.000 0.787 268 N N 0.515 119.278 118.700 0.104 0.000 2.188 268 N HA -0.056 4.859 4.740 0.293 0.000 0.184 268 N C 1.037 176.688 175.510 0.236 0.000 1.018 268 N CA 0.876 53.997 53.050 0.117 0.000 0.858 268 N CB -0.705 37.786 38.487 0.007 0.000 0.989 268 N HN 0.130 nan 8.380 nan 0.000 0.426 269 A N 1.188 124.197 122.820 0.315 0.000 2.797 269 A HA 0.166 4.662 4.320 0.293 0.000 0.296 269 A C 1.302 178.927 177.584 0.068 0.000 1.580 269 A CA -0.109 52.007 52.037 0.132 0.000 1.277 269 A CB -0.117 18.797 19.000 -0.143 0.000 1.101 269 A HN 0.027 nan 8.150 nan 0.000 0.562 270 R N 1.548 122.045 120.500 -0.006 0.000 2.246 270 R HA 0.134 4.650 4.340 0.293 0.000 0.199 270 R C -0.058 176.144 176.300 -0.163 0.000 0.984 270 R CA 0.671 56.724 56.100 -0.078 0.000 1.015 270 R CB 0.065 30.280 30.300 -0.142 0.000 0.930 270 R HN 0.399 nan 8.270 nan 0.000 0.475 271 V N 1.348 121.095 119.914 -0.279 0.000 2.350 271 V HA 0.306 4.602 4.120 0.293 0.000 0.276 271 V C -0.721 175.213 176.094 -0.267 0.000 1.028 271 V CA -0.733 61.300 62.300 -0.445 0.000 0.860 271 V CB 1.736 33.060 31.823 -0.831 0.000 0.990 271 V HN -0.181 nan 8.190 nan 0.000 0.453 272 V N 6.531 126.282 119.914 -0.273 0.000 2.313 272 V HA 0.314 4.609 4.120 0.293 0.000 0.278 272 V C 0.058 176.137 176.094 -0.024 0.000 1.017 272 V CA -0.620 61.574 62.300 -0.177 0.000 0.823 272 V CB 1.756 33.371 31.823 -0.347 0.000 1.010 272 V HN 0.598 nan 8.190 nan 0.000 0.443 273 V N 7.253 127.131 119.914 -0.060 0.000 2.470 273 V HA 0.281 4.577 4.120 0.293 0.000 0.276 273 V C 0.165 176.230 176.094 -0.049 0.000 1.040 273 V CA 0.070 62.284 62.300 -0.144 0.000 1.008 273 V CB 0.818 32.379 31.823 -0.436 0.000 0.990 273 V HN 0.585 nan 8.190 nan 0.000 0.477 274 L N 5.227 126.444 121.223 -0.009 0.000 2.334 274 L HA 0.613 5.128 4.340 0.293 0.000 0.273 274 L C -0.721 176.152 176.870 0.004 0.000 1.013 274 L CA -0.411 54.472 54.840 0.072 0.000 0.816 274 L CB 1.871 44.040 42.059 0.184 0.000 1.278 274 L HN 0.536 nan 8.230 nan 0.000 0.431 275 F N 3.464 123.411 119.950 -0.006 0.000 2.971 275 F HA 0.475 5.171 4.527 0.281 0.000 0.373 275 F C -0.474 175.373 175.800 0.078 0.000 1.288 275 F CA -0.280 57.693 58.000 -0.044 0.000 1.204 275 F CB 0.747 39.634 39.000 -0.187 0.000 1.852 275 F HN 0.363 nan 8.300 nan 0.000 0.624 276 M N 1.342 121.166 119.600 0.374 0.000 2.658 276 M HA 0.540 5.196 4.480 0.293 0.000 0.295 276 M C -0.215 176.317 176.300 0.387 0.000 1.248 276 M CA -1.067 54.459 55.300 0.378 0.000 0.843 276 M CB 2.487 35.210 32.600 0.204 0.000 1.749 276 M HN 0.163 nan 8.290 nan 0.000 0.464 277 R N 0.125 120.801 120.500 0.294 0.000 2.827 277 R HA 0.081 4.597 4.340 0.293 0.000 0.269 277 R C 1.240 177.593 176.300 0.088 0.000 1.048 277 R CA 0.100 56.304 56.100 0.174 0.000 1.173 277 R CB 0.359 30.846 30.300 0.311 0.000 1.070 277 R HN 0.819 nan 8.270 nan 0.000 0.498 278 S N 1.092 116.806 115.700 0.023 0.000 2.351 278 S HA -0.206 4.440 4.470 0.293 0.000 0.220 278 S C 1.361 175.939 174.600 -0.038 0.000 1.035 278 S CA 2.099 60.275 58.200 -0.040 0.000 1.031 278 S CB -0.327 62.834 63.200 -0.064 0.000 0.928 278 S HN 0.774 nan 8.310 nan 0.000 0.433 279 D N 1.096 121.525 120.400 0.049 0.000 2.104 279 D HA -0.147 4.668 4.640 0.293 0.000 0.194 279 D C 1.415 177.670 176.300 -0.075 0.000 0.994 279 D CA 1.665 55.650 54.000 -0.025 0.000 0.830 279 D CB -1.164 39.634 40.800 -0.004 0.000 0.959 279 D HN 0.379 nan 8.370 nan 0.000 0.452 280 D N 0.274 120.682 120.400 0.014 0.000 2.123 280 D HA -0.102 4.714 4.640 0.293 0.000 0.196 280 D C 2.166 178.447 176.300 -0.031 0.000 0.992 280 D CA 1.412 55.459 54.000 0.079 0.000 0.833 280 D CB -0.508 40.411 40.800 0.197 0.000 0.954 280 D HN 0.148 nan 8.370 nan 0.000 0.455 281 S N 0.239 115.878 115.700 -0.101 0.000 2.365 281 S HA -0.236 4.410 4.470 0.293 0.000 0.225 281 S C 1.908 176.226 174.600 -0.469 0.000 1.039 281 S CA 1.416 59.441 58.200 -0.293 0.000 1.033 281 S CB -0.131 62.852 63.200 -0.362 0.000 0.887 281 S HN 0.117 nan 8.310 nan 0.000 0.447 282 R N 1.639 121.893 120.500 -0.409 0.000 2.091 282 R HA -0.079 4.437 4.340 0.293 0.000 0.238 282 R C 2.068 178.123 176.300 -0.408 0.000 1.136 282 R CA 1.584 57.439 56.100 -0.410 0.000 0.959 282 R CB -0.499 29.626 30.300 -0.292 0.000 0.856 282 R HN 0.327 nan 8.270 nan 0.000 0.437 283 E N 0.291 120.216 120.200 -0.458 0.000 2.077 283 E HA -0.195 4.331 4.350 0.293 0.000 0.193 283 E C 2.031 178.280 176.600 -0.585 0.000 0.989 283 E CA 1.114 57.091 56.400 -0.705 0.000 0.800 283 E CB -0.332 28.540 29.700 -1.381 0.000 0.746 283 E HN 0.385 nan 8.360 nan 0.000 0.452 284 L N 0.818 121.847 121.223 -0.323 0.000 2.017 284 L HA -0.185 4.330 4.340 0.293 0.000 0.208 284 L C 2.319 179.051 176.870 -0.230 0.000 1.073 284 L CA 0.994 55.793 54.840 -0.068 0.000 0.745 284 L CB -0.194 41.817 42.059 -0.080 0.000 0.894 284 L HN 0.124 nan 8.230 nan 0.000 0.432 285 I N 0.168 120.482 120.570 -0.427 0.000 2.286 285 I HA -0.228 4.118 4.170 0.293 0.000 0.248 285 I C 2.826 178.807 176.117 -0.226 0.000 1.115 285 I CA 1.452 62.509 61.300 -0.405 0.000 1.392 285 I CB -1.592 36.062 38.000 -0.577 0.000 1.065 285 I HN 0.239 nan 8.210 nan 0.000 0.418 286 A N 0.736 123.411 122.820 -0.241 0.000 1.969 286 A HA -0.055 4.441 4.320 0.293 0.000 0.218 286 A C 2.541 180.069 177.584 -0.094 0.000 1.169 286 A CA 1.684 53.618 52.037 -0.171 0.000 0.635 286 A CB -0.576 18.303 19.000 -0.201 0.000 0.810 286 A HN 0.401 nan 8.150 nan 0.000 0.445 287 A N -0.314 122.460 122.820 -0.077 0.000 1.968 287 A HA 0.271 4.767 4.320 0.293 0.000 0.217 287 A C 2.419 180.049 177.584 0.077 0.000 1.169 287 A CA 1.709 53.757 52.037 0.018 0.000 0.638 287 A CB -0.757 18.295 19.000 0.087 0.000 0.812 287 A HN 0.927 nan 8.150 nan 0.000 0.446 288 A N 0.329 123.208 122.820 0.097 0.000 1.929 288 A HA -0.147 4.349 4.320 0.293 0.000 0.216 288 A C 1.929 179.604 177.584 0.151 0.000 1.176 288 A CA 1.833 53.996 52.037 0.210 0.000 0.628 288 A CB -0.661 18.565 19.000 0.377 0.000 0.816 288 A HN 0.581 nan 8.150 nan 0.000 0.444 289 N N -0.141 118.595 118.700 0.059 0.000 2.166 289 N HA -0.170 4.746 4.740 0.293 0.000 0.186 289 N C 1.787 177.343 175.510 0.077 0.000 1.019 289 N CA 1.689 54.754 53.050 0.026 0.000 0.856 289 N CB -0.262 38.187 38.487 -0.064 0.000 0.993 289 N HN 0.535 nan 8.380 nan 0.000 0.426 290 R N -0.369 120.165 120.500 0.058 0.000 2.088 290 R HA -0.074 4.442 4.340 0.293 0.000 0.232 290 R C 1.771 178.117 176.300 0.076 0.000 1.136 290 R CA 1.890 58.025 56.100 0.058 0.000 0.926 290 R CB -0.791 29.535 30.300 0.043 0.000 0.837 290 R HN 0.290 nan 8.270 nan 0.000 0.429 291 V N -0.318 119.649 119.914 0.088 0.000 3.602 291 V HA 0.047 4.343 4.120 0.293 0.000 0.289 291 V C 0.508 176.664 176.094 0.103 0.000 1.265 291 V CA 0.529 62.883 62.300 0.089 0.000 1.202 291 V CB -1.488 30.392 31.823 0.096 0.000 1.012 291 V HN 0.589 nan 8.190 nan 0.000 0.431 292 N N 0.171 118.945 118.700 0.124 0.000 2.701 292 N HA -0.245 4.671 4.740 0.293 0.000 0.250 292 N C 0.481 176.074 175.510 0.139 0.000 1.046 292 N CA 0.203 53.346 53.050 0.155 0.000 0.733 292 N CB -0.758 37.810 38.487 0.134 0.000 0.973 292 N HN 0.993 nan 8.380 nan 0.000 0.541 293 A N 0.114 123.035 122.820 0.168 0.000 2.386 293 A HA 0.517 5.013 4.320 0.293 0.000 0.248 293 A C 0.163 177.851 177.584 0.172 0.000 1.082 293 A CA 0.311 52.445 52.037 0.162 0.000 0.789 293 A CB 0.888 20.097 19.000 0.348 0.000 1.025 293 A HN 0.339 nan 8.150 nan 0.000 0.490 294 S N -0.002 115.656 115.700 -0.071 0.000 2.677 294 S HA 0.714 5.360 4.470 0.293 0.000 0.283 294 S C -1.389 172.945 174.600 -0.444 0.000 1.159 294 S CA -0.241 57.925 58.200 -0.057 0.000 1.001 294 S CB 0.428 63.616 63.200 -0.020 0.000 1.032 294 S HN 0.489 nan 8.310 nan 0.000 0.487 295 F N 0.336 120.055 119.950 -0.384 0.000 2.675 295 F HA 0.525 5.223 4.527 0.285 0.000 0.324 295 F C 0.463 175.829 175.800 -0.724 0.000 1.106 295 F CA -0.888 56.724 58.000 -0.647 0.000 0.970 295 F CB 1.326 39.693 39.000 -1.055 0.000 1.385 295 F HN 0.207 nan 8.300 nan 0.000 0.489 296 T N 1.306 115.632 114.554 -0.381 0.000 2.738 296 T HA 0.236 4.762 4.350 0.293 0.000 0.298 296 T C -1.076 173.414 174.700 -0.349 0.000 0.962 296 T CA -0.327 61.598 62.100 -0.291 0.000 0.972 296 T CB -0.277 68.434 68.868 -0.263 0.000 0.928 296 T HN 0.275 nan 8.240 nan 0.000 0.474 297 W N 2.473 123.767 121.300 -0.009 0.000 2.315 297 W HA 0.528 5.365 4.660 0.296 0.000 0.316 297 W C -0.363 176.041 176.519 -0.191 0.000 1.211 297 W CA -0.929 56.376 57.345 -0.068 0.000 1.201 297 W CB 0.668 30.150 29.460 0.037 0.000 1.184 297 W HN 0.212 nan 8.180 nan 0.000 0.544 298 V N 3.942 123.887 119.914 0.052 0.000 2.305 298 V HA 0.620 4.916 4.120 0.293 0.000 0.275 298 V C 0.119 176.145 176.094 -0.114 0.000 1.020 298 V CA -0.956 61.308 62.300 -0.060 0.000 0.811 298 V CB 0.180 31.982 31.823 -0.035 0.000 1.031 298 V HN 0.655 nan 8.190 nan 0.000 0.439 299 A N 3.675 126.361 122.820 -0.224 0.000 2.320 299 A HA 0.905 5.401 4.320 0.293 0.000 0.334 299 A C 0.483 177.909 177.584 -0.263 0.000 1.147 299 A CA -0.282 51.646 52.037 -0.182 0.000 0.820 299 A CB 1.406 20.357 19.000 -0.081 0.000 1.218 299 A HN 0.867 nan 8.150 nan 0.000 0.482 300 S N 0.389 115.892 115.700 -0.329 0.000 2.661 300 S HA 0.193 4.839 4.470 0.293 0.000 0.265 300 S C 0.861 175.364 174.600 -0.162 0.000 1.225 300 S CA 0.235 58.157 58.200 -0.462 0.000 0.986 300 S CB 0.492 62.997 63.200 -1.159 0.000 1.008 300 S HN 0.824 nan 8.310 nan 0.000 0.565 301 D N -0.032 120.315 120.400 -0.089 0.000 2.311 301 D HA -0.098 4.718 4.640 0.293 0.000 0.212 301 D C 1.731 178.021 176.300 -0.017 0.000 0.972 301 D CA 1.295 55.287 54.000 -0.014 0.000 0.887 301 D CB -1.115 39.712 40.800 0.046 0.000 0.915 301 D HN 0.686 nan 8.370 nan 0.000 0.497 302 G N 0.264 109.083 108.800 0.032 0.000 2.440 302 G HA2 -0.306 3.830 3.960 0.293 0.000 0.218 302 G HA3 -0.306 3.830 3.960 0.293 0.000 0.218 302 G C 1.298 176.212 174.900 0.023 0.000 1.154 302 G CA 0.794 45.852 45.100 -0.071 0.000 0.767 302 G HN 0.348 nan 8.290 nan 0.000 0.552 303 W N 1.671 122.894 121.300 -0.127 0.000 2.452 303 W HA 0.226 5.064 4.660 0.297 0.000 0.313 303 W C 1.713 178.111 176.519 -0.200 0.000 1.176 303 W CA 1.659 58.921 57.345 -0.140 0.000 1.350 303 W CB -0.746 28.643 29.460 -0.118 0.000 1.148 303 W HN 0.510 nan 8.180 nan 0.000 0.498 304 G N 0.858 109.695 108.800 0.062 0.000 2.574 304 G HA2 -0.251 3.885 3.960 0.293 0.000 0.286 304 G HA3 -0.251 3.885 3.960 0.293 0.000 0.286 304 G C 0.389 175.010 174.900 -0.466 0.000 1.212 304 G CA 1.393 46.382 45.100 -0.185 0.000 0.979 304 G HN 1.129 nan 8.290 nan 0.000 0.557 305 A N -0.076 122.330 122.820 -0.691 0.000 2.965 305 A HA 0.612 5.107 4.320 0.293 0.000 0.304 305 A C 0.580 177.634 177.584 -0.883 0.000 1.214 305 A CA 0.393 51.636 52.037 -1.324 0.000 0.977 305 A CB -0.001 18.220 19.000 -1.298 0.000 1.127 305 A HN 0.542 nan 8.150 nan 0.000 0.572 306 Q N 0.039 119.594 119.800 -0.408 0.000 2.267 306 Q HA 0.249 4.765 4.340 0.293 0.000 0.255 306 Q C 0.039 176.166 176.000 0.211 0.000 0.923 306 Q CA -0.218 55.539 55.803 -0.077 0.000 0.925 306 Q CB 1.486 30.204 28.738 -0.034 0.000 1.195 306 Q HN 0.576 nan 8.270 nan 0.000 0.417 307 E N 0.704 121.069 120.200 0.276 0.000 2.170 307 E HA -0.121 4.405 4.350 0.293 0.000 0.191 307 E C 1.768 178.500 176.600 0.221 0.000 0.981 307 E CA 0.965 57.611 56.400 0.411 0.000 0.830 307 E CB 0.303 30.240 29.700 0.395 0.000 0.775 307 E HN 0.691 nan 8.360 nan 0.000 0.470 308 S N 0.757 116.525 115.700 0.114 0.000 2.440 308 S HA -0.142 4.504 4.470 0.293 0.000 0.238 308 S C 1.944 176.507 174.600 -0.060 0.000 1.010 308 S CA 0.655 58.871 58.200 0.027 0.000 0.972 308 S CB -0.340 62.865 63.200 0.008 0.000 0.774 308 S HN 0.191 nan 8.310 nan 0.000 0.501 309 I N 0.902 121.417 120.570 -0.092 0.000 2.353 309 I HA -0.064 4.281 4.170 0.293 0.000 0.248 309 I C 1.960 177.884 176.117 -0.323 0.000 1.119 309 I CA 0.963 62.094 61.300 -0.283 0.000 1.417 309 I CB -0.069 37.635 38.000 -0.493 0.000 1.078 309 I HN 0.253 nan 8.210 nan 0.000 0.421 310 V N -0.052 119.753 119.914 -0.182 0.000 3.354 310 V HA -0.040 4.256 4.120 0.293 0.000 0.258 310 V C 1.111 177.033 176.094 -0.287 0.000 1.159 310 V CA 0.068 62.236 62.300 -0.219 0.000 1.125 310 V CB -0.517 31.245 31.823 -0.102 0.000 0.774 310 V HN 0.271 nan 8.190 nan 0.000 0.464 311 K N 1.643 121.903 120.400 -0.234 0.000 2.477 311 K HA 0.127 4.623 4.320 0.293 0.000 0.275 311 K C 1.120 177.616 176.600 -0.174 0.000 1.054 311 K CA 1.158 57.319 56.287 -0.210 0.000 1.135 311 K CB -0.340 32.135 32.500 -0.043 0.000 0.854 311 K HN 0.501 nan 8.250 nan 0.000 0.484 312 G N 2.652 111.352 108.800 -0.165 0.000 2.137 312 G HA2 -0.228 3.908 3.960 0.293 0.000 0.237 312 G HA3 -0.228 3.908 3.960 0.293 0.000 0.237 312 G C 0.097 174.928 174.900 -0.116 0.000 1.002 312 G CA 0.196 45.237 45.100 -0.098 0.000 0.702 312 G HN 0.613 nan 8.290 nan 0.000 0.515 313 S N -1.233 114.357 115.700 -0.184 0.000 2.849 313 S HA 0.173 4.819 4.470 0.293 0.000 0.226 313 S C 1.106 175.529 174.600 -0.294 0.000 0.809 313 S CA 0.420 58.469 58.200 -0.252 0.000 1.324 313 S CB 0.131 63.193 63.200 -0.230 0.000 1.275 313 S HN 0.323 nan 8.310 nan 0.000 0.585 314 E N 1.916 121.973 120.200 -0.239 0.000 2.114 314 E HA -0.260 4.266 4.350 0.293 0.000 0.199 314 E C 1.552 178.158 176.600 0.011 0.000 1.008 314 E CA 2.283 58.575 56.400 -0.179 0.000 0.810 314 E CB -0.444 29.102 29.700 -0.258 0.000 0.739 314 E HN 0.921 nan 8.360 nan 0.000 0.456 315 H N -1.459 117.648 119.070 0.061 0.000 2.457 315 H HA 0.031 4.763 4.556 0.293 0.000 0.294 315 H C 1.748 177.185 175.328 0.182 0.000 1.064 315 H CA 1.139 57.251 56.048 0.107 0.000 1.330 315 H CB -0.387 29.400 29.762 0.041 0.000 1.395 315 H HN 0.023 nan 8.280 nan 0.000 0.541 316 V N 0.596 120.354 119.914 -0.260 0.000 2.719 316 V HA -0.024 4.272 4.120 0.293 0.000 0.252 316 V C 2.455 178.760 176.094 0.351 0.000 1.065 316 V CA 1.407 63.738 62.300 0.052 0.000 1.086 316 V CB -0.544 31.253 31.823 -0.042 0.000 0.700 316 V HN 0.763 nan 8.190 nan 0.000 0.467 317 A N -1.706 121.278 122.820 0.273 0.000 2.267 317 A HA 0.153 4.649 4.320 0.293 0.000 0.213 317 A C 0.896 178.704 177.584 0.373 0.000 1.192 317 A CA -0.320 51.978 52.037 0.436 0.000 0.851 317 A CB -0.369 18.820 19.000 0.314 0.000 0.881 317 A HN 0.495 nan 8.150 nan 0.000 0.494 318 Y N 0.826 121.241 120.300 0.191 0.000 2.904 318 Y HA 0.222 4.948 4.550 0.294 0.000 0.336 318 Y C 1.471 177.470 175.900 0.165 0.000 1.263 318 Y CA 1.297 59.486 58.100 0.147 0.000 1.547 318 Y CB 0.253 38.799 38.460 0.144 0.000 1.272 318 Y HN 0.563 nan 8.280 nan 0.000 0.596 319 G N 2.884 111.330 108.800 -0.590 0.000 2.184 319 G HA2 -0.269 3.866 3.960 0.293 0.000 0.264 319 G HA3 -0.269 3.866 3.960 0.293 0.000 0.264 319 G C 0.335 175.174 174.900 -0.101 0.000 0.975 319 G CA 0.139 45.031 45.100 -0.346 0.000 0.642 319 G HN 1.370 nan 8.290 nan 0.000 0.536 320 A N -0.256 122.556 122.820 -0.012 0.000 2.466 320 A HA 0.604 5.100 4.320 0.293 0.000 0.238 320 A C 0.442 177.953 177.584 -0.122 0.000 1.074 320 A CA 0.527 52.571 52.037 0.011 0.000 0.774 320 A CB 0.288 19.300 19.000 0.021 0.000 1.015 320 A HN 0.851 nan 8.150 nan 0.000 0.498 321 I N 1.572 122.067 120.570 -0.126 0.000 2.406 321 I HA 0.415 4.761 4.170 0.293 0.000 0.290 321 I C 0.282 176.280 176.117 -0.199 0.000 0.999 321 I CA -0.161 61.075 61.300 -0.108 0.000 1.124 321 I CB 2.131 40.130 38.000 -0.002 0.000 1.289 321 I HN 0.840 nan 8.210 nan 0.000 0.441 322 T N 4.799 119.255 114.554 -0.164 0.000 2.906 322 T HA 0.700 5.225 4.350 0.293 0.000 0.295 322 T C -0.679 174.002 174.700 -0.033 0.000 1.061 322 T CA -0.810 61.139 62.100 -0.251 0.000 1.000 322 T CB 1.799 70.364 68.868 -0.505 0.000 1.103 322 T HN 0.302 nan 8.240 nan 0.000 0.486 323 L N 1.200 122.381 121.223 -0.070 0.000 2.334 323 L HA 0.898 5.414 4.340 0.293 0.000 0.270 323 L C -0.250 176.663 176.870 0.072 0.000 1.018 323 L CA -0.895 53.978 54.840 0.054 0.000 0.811 323 L CB 1.866 43.891 42.059 -0.057 0.000 1.271 323 L HN 0.839 nan 8.230 nan 0.000 0.443 324 E N 1.041 121.375 120.200 0.224 0.000 2.390 324 E HA 0.403 4.928 4.350 0.293 0.000 0.280 324 E C -1.489 175.288 176.600 0.295 0.000 0.992 324 E CA -0.623 55.877 56.400 0.167 0.000 0.790 324 E CB 1.528 31.211 29.700 -0.028 0.000 1.248 324 E HN 0.380 nan 8.360 nan 0.000 0.447 325 L N 2.030 123.377 121.223 0.207 0.000 2.490 325 L HA 0.421 4.937 4.340 0.293 0.000 0.274 325 L C 0.483 177.487 176.870 0.223 0.000 1.201 325 L CA -0.245 54.671 54.840 0.126 0.000 0.869 325 L CB 0.511 42.564 42.059 -0.010 0.000 1.123 325 L HN 0.675 nan 8.230 nan 0.000 0.484 326 A N 3.376 126.289 122.820 0.155 0.000 2.491 326 A HA 0.434 4.930 4.320 0.293 0.000 0.261 326 A C 0.360 178.032 177.584 0.147 0.000 1.101 326 A CA 0.132 52.245 52.037 0.127 0.000 0.772 326 A CB -0.073 18.971 19.000 0.075 0.000 1.043 326 A HN 0.801 nan 8.150 nan 0.000 0.501 327 S N 2.204 117.906 115.700 0.004 0.000 2.671 327 S HA 0.806 5.451 4.470 0.293 0.000 0.277 327 S C -1.067 173.394 174.600 -0.232 0.000 1.165 327 S CA -0.924 57.260 58.200 -0.027 0.000 0.822 327 S CB 1.090 64.257 63.200 -0.054 0.000 1.150 327 S HN 0.772 nan 8.310 nan 0.000 0.479 328 H N 0.550 119.567 119.070 -0.087 0.000 2.771 328 H HA 0.666 5.399 4.556 0.294 0.000 0.361 328 H C -2.707 172.592 175.328 -0.048 0.000 1.108 328 H CA -1.302 54.720 56.048 -0.043 0.000 1.201 328 H CB 1.083 30.819 29.762 -0.043 0.000 1.681 328 H HN 0.545 nan 8.280 nan 0.000 0.534 329 P HA -0.018 nan 4.420 nan 0.000 0.268 329 P C -0.390 176.957 177.300 0.078 0.000 1.208 329 P CA -0.248 62.889 63.100 0.062 0.000 0.777 329 P CB 1.016 32.752 31.700 0.059 0.000 0.875 330 V N 4.942 124.904 119.914 0.079 0.000 2.288 330 V HA 0.113 4.409 4.120 0.293 0.000 0.266 330 V C 1.947 178.106 176.094 0.109 0.000 1.048 330 V CA -0.368 61.995 62.300 0.103 0.000 0.842 330 V CB 0.392 32.264 31.823 0.082 0.000 1.064 330 V HN 0.528 nan 8.190 nan 0.000 0.472 331 R N 2.387 122.948 120.500 0.102 0.000 2.119 331 R HA -0.226 4.290 4.340 0.293 0.000 0.246 331 R C 1.995 178.320 176.300 0.041 0.000 1.146 331 R CA 1.826 57.974 56.100 0.081 0.000 0.962 331 R CB -0.189 30.162 30.300 0.085 0.000 0.863 331 R HN 0.759 nan 8.270 nan 0.000 0.442 332 Q N -0.859 118.953 119.800 0.020 0.000 2.291 332 Q HA -0.132 4.384 4.340 0.293 0.000 0.205 332 Q C 1.758 177.614 176.000 -0.241 0.000 0.970 332 Q CA 1.020 56.801 55.803 -0.036 0.000 0.876 332 Q CB -0.114 28.615 28.738 -0.015 0.000 0.935 332 Q HN 0.261 nan 8.270 nan 0.000 0.455 333 F N 1.064 120.679 119.950 -0.558 0.000 2.206 333 F HA -0.152 4.551 4.527 0.293 0.000 0.298 333 F C 1.502 177.144 175.800 -0.265 0.000 1.090 333 F CA 1.299 58.787 58.000 -0.854 0.000 1.323 333 F CB -0.107 38.468 39.000 -0.709 0.000 1.028 333 F HN 0.081 nan 8.300 nan 0.000 0.492 334 D N 0.358 120.641 120.400 -0.194 0.000 2.116 334 D HA -0.231 4.585 4.640 0.293 0.000 0.193 334 D C 2.417 178.629 176.300 -0.146 0.000 0.998 334 D CA 1.252 55.222 54.000 -0.050 0.000 0.836 334 D CB -0.438 40.444 40.800 0.137 0.000 0.951 334 D HN 0.294 nan 8.370 nan 0.000 0.449 335 R N -0.372 120.064 120.500 -0.106 0.000 2.080 335 R HA -0.206 4.309 4.340 0.293 0.000 0.236 335 R C 2.456 178.680 176.300 -0.126 0.000 1.137 335 R CA 1.301 57.359 56.100 -0.071 0.000 0.943 335 R CB -0.540 29.758 30.300 -0.004 0.000 0.846 335 R HN 0.258 nan 8.270 nan 0.000 0.431 336 Y N 0.174 120.299 120.300 -0.291 0.000 2.097 336 Y HA -0.285 4.441 4.550 0.293 0.000 0.282 336 Y C 1.985 177.705 175.900 -0.300 0.000 1.152 336 Y CA 1.977 59.928 58.100 -0.249 0.000 1.136 336 Y CB -0.723 37.579 38.460 -0.263 0.000 0.975 336 Y HN 0.092 nan 8.280 nan 0.000 0.498 337 F N 1.413 120.863 119.950 -0.834 0.000 2.171 337 F HA -0.212 4.491 4.527 0.294 0.000 0.300 337 F C 2.305 177.748 175.800 -0.596 0.000 1.090 337 F CA 2.037 59.517 58.000 -0.867 0.000 1.293 337 F CB -0.617 37.686 39.000 -1.161 0.000 1.013 337 F HN 0.217 nan 8.300 nan 0.000 0.486 338 Q N -0.688 118.816 119.800 -0.493 0.000 2.224 338 Q HA -0.133 4.383 4.340 0.293 0.000 0.203 338 Q C 2.209 178.064 176.000 -0.241 0.000 0.970 338 Q CA 1.537 57.135 55.803 -0.342 0.000 0.865 338 Q CB -0.380 28.271 28.738 -0.145 0.000 0.922 338 Q HN 0.506 nan 8.270 nan 0.000 0.445 339 S N -0.188 115.345 115.700 -0.280 0.000 2.561 339 S HA 0.069 4.715 4.470 0.293 0.000 0.225 339 S C 0.835 175.285 174.600 -0.249 0.000 0.977 339 S CA -0.126 57.949 58.200 -0.208 0.000 0.926 339 S CB -0.179 62.911 63.200 -0.183 0.000 0.769 339 S HN 0.138 nan 8.310 nan 0.000 0.533 340 L N 3.442 124.442 121.223 -0.370 0.000 2.371 340 L HA 0.442 4.957 4.340 0.293 0.000 0.272 340 L C 0.327 177.156 176.870 -0.068 0.000 1.124 340 L CA -0.372 54.236 54.840 -0.386 0.000 0.816 340 L CB 0.375 42.033 42.059 -0.668 0.000 1.129 340 L HN 0.525 nan 8.230 nan 0.000 0.448 341 N N 2.014 120.640 118.700 -0.123 0.000 2.710 341 N HA 0.264 5.180 4.740 0.293 0.000 0.257 341 N C -2.731 172.627 175.510 -0.252 0.000 1.327 341 N CA -1.522 51.449 53.050 -0.132 0.000 0.861 341 N CB 2.215 40.666 38.487 -0.059 0.000 1.532 341 N HN 0.136 nan 8.380 nan 0.000 0.499 342 P HA -0.167 nan 4.420 nan 0.000 0.224 342 P C 0.396 177.220 177.300 -0.794 0.000 1.142 342 P CA 1.391 64.090 63.100 -0.668 0.000 0.778 342 P CB -0.099 30.986 31.700 -1.025 0.000 0.764 343 Y N 1.290 121.357 120.300 -0.388 0.000 2.343 343 Y HA 0.003 4.728 4.550 0.293 0.000 0.294 343 Y C 2.200 177.907 175.900 -0.323 0.000 1.122 343 Y CA 1.080 58.998 58.100 -0.304 0.000 1.173 343 Y CB -1.292 37.058 38.460 -0.183 0.000 1.077 343 Y HN 0.092 nan 8.280 nan 0.000 0.542 344 N N -0.827 117.797 118.700 -0.127 0.000 2.280 344 N HA -0.003 4.913 4.740 0.293 0.000 0.192 344 N C -0.312 175.064 175.510 -0.223 0.000 1.109 344 N CA 0.251 53.223 53.050 -0.129 0.000 0.855 344 N CB -0.186 38.248 38.487 -0.089 0.000 0.974 344 N HN 0.083 nan 8.380 nan 0.000 0.482 345 N N 0.267 118.740 118.700 -0.379 0.000 2.886 345 N HA 0.116 5.031 4.740 0.293 0.000 0.285 345 N C -0.231 175.102 175.510 -0.297 0.000 1.706 345 N CA -0.301 52.514 53.050 -0.392 0.000 0.904 345 N CB -0.114 37.911 38.487 -0.769 0.000 1.224 345 N HN 0.135 nan 8.380 nan 0.000 0.488 346 H N 0.245 119.269 119.070 -0.076 0.000 2.535 346 H HA 0.053 4.785 4.556 0.293 0.000 0.273 346 H C 1.516 176.829 175.328 -0.025 0.000 0.983 346 H CA 0.675 56.699 56.048 -0.040 0.000 1.238 346 H CB 0.589 30.329 29.762 -0.036 0.000 1.412 346 H HN 0.559 nan 8.280 nan 0.000 0.562 347 R N 0.842 121.392 120.500 0.083 0.000 2.189 347 R HA -0.051 4.464 4.340 0.293 0.000 0.218 347 R C 0.477 176.822 176.300 0.074 0.000 1.074 347 R CA 0.689 56.830 56.100 0.068 0.000 0.991 347 R CB -0.088 30.253 30.300 0.068 0.000 0.883 347 R HN -0.066 nan 8.270 nan 0.000 0.457 348 N N 2.473 121.223 118.700 0.083 0.000 2.558 348 N HA 0.121 5.036 4.740 0.293 0.000 0.233 348 N C -1.901 173.697 175.510 0.148 0.000 1.038 348 N CA -2.763 50.394 53.050 0.179 0.000 0.934 348 N CB 1.438 40.044 38.487 0.199 0.000 1.175 348 N HN -0.000 nan 8.380 nan 0.000 0.512 349 P HA -0.029 nan 4.420 nan 0.000 0.236 349 P C 0.241 177.392 177.300 -0.248 0.000 1.172 349 P CA 0.786 63.732 63.100 -0.257 0.000 0.759 349 P CB 0.048 31.425 31.700 -0.537 0.000 0.843 350 W N -2.721 118.693 121.300 0.190 0.000 3.008 350 W HA 0.211 5.048 4.660 0.294 0.000 0.355 350 W C 1.399 178.080 176.519 0.270 0.000 1.095 350 W CA -0.490 56.972 57.345 0.195 0.000 1.738 350 W CB -0.649 28.911 29.460 0.168 0.000 1.091 350 W HN -0.116 nan 8.180 nan 0.000 0.574 351 F N 2.022 122.161 119.950 0.315 0.000 2.171 351 F HA -0.135 4.567 4.527 0.293 0.000 0.300 351 F C 2.335 178.343 175.800 0.347 0.000 1.090 351 F CA 1.621 59.817 58.000 0.326 0.000 1.293 351 F CB -0.154 38.951 39.000 0.174 0.000 1.013 351 F HN -0.257 nan 8.300 nan 0.000 0.486 352 R N 0.080 120.720 120.500 0.233 0.000 2.070 352 R HA -0.168 4.348 4.340 0.293 0.000 0.232 352 R C 1.871 178.253 176.300 0.136 0.000 1.138 352 R CA 1.751 57.919 56.100 0.113 0.000 0.936 352 R CB -0.873 29.475 30.300 0.080 0.000 0.839 352 R HN 0.196 nan 8.270 nan 0.000 0.429 353 D N 0.493 120.996 120.400 0.172 0.000 2.116 353 D HA -0.211 4.604 4.640 0.293 0.000 0.193 353 D C 1.570 177.950 176.300 0.134 0.000 0.998 353 D CA 1.133 55.229 54.000 0.160 0.000 0.836 353 D CB -0.420 40.507 40.800 0.213 0.000 0.951 353 D HN 0.088 nan 8.370 nan 0.000 0.449 354 F N 0.708 120.670 119.950 0.020 0.000 2.043 354 F HA -0.234 4.468 4.527 0.293 0.000 0.297 354 F C 2.312 177.991 175.800 -0.202 0.000 1.121 354 F CA 1.683 59.630 58.000 -0.089 0.000 1.199 354 F CB -0.631 38.292 39.000 -0.128 0.000 0.968 354 F HN 0.101 nan 8.300 nan 0.000 0.478 355 W N 1.735 122.616 121.300 -0.697 0.000 2.315 355 W HA -0.268 4.568 4.660 0.293 0.000 0.323 355 W C 2.265 178.512 176.519 -0.454 0.000 1.233 355 W CA 2.501 59.399 57.345 -0.746 0.000 1.267 355 W CB -0.686 28.517 29.460 -0.428 0.000 1.160 355 W HN 0.233 nan 8.180 nan 0.000 0.474 356 E N -0.404 119.786 120.200 -0.016 0.000 2.160 356 E HA -0.309 4.216 4.350 0.293 0.000 0.195 356 E C 2.114 178.628 176.600 -0.143 0.000 0.991 356 E CA 1.446 57.835 56.400 -0.018 0.000 0.810 356 E CB -0.412 29.322 29.700 0.056 0.000 0.742 356 E HN 0.461 nan 8.360 nan 0.000 0.466 357 Q N 1.052 120.719 119.800 -0.222 0.000 2.163 357 Q HA -0.119 4.396 4.340 0.293 0.000 0.198 357 Q C 2.138 177.931 176.000 -0.345 0.000 0.954 357 Q CA 0.875 56.549 55.803 -0.215 0.000 0.851 357 Q CB 0.135 28.793 28.738 -0.133 0.000 0.928 357 Q HN 0.020 nan 8.270 nan 0.000 0.459 358 K N -0.383 119.622 120.400 -0.658 0.000 2.097 358 K HA -0.113 4.383 4.320 0.293 0.000 0.206 358 K C 1.119 177.294 176.600 -0.709 0.000 1.049 358 K CA 1.285 57.069 56.287 -0.837 0.000 0.933 358 K CB -0.016 31.587 32.500 -1.496 0.000 0.717 358 K HN 0.246 nan 8.250 nan 0.000 0.442 359 F N 0.684 120.342 119.950 -0.486 0.000 2.695 359 F HA 0.174 4.877 4.527 0.293 0.000 0.303 359 F C -0.054 175.605 175.800 -0.235 0.000 1.091 359 F CA -0.750 57.019 58.000 -0.386 0.000 1.300 359 F CB 0.724 39.406 39.000 -0.529 0.000 1.071 359 F HN -0.038 nan 8.300 nan 0.000 0.578 360 Q N 0.036 119.796 119.800 -0.067 0.000 2.459 360 Q HA -0.189 4.327 4.340 0.293 0.000 0.314 360 Q C -0.093 175.900 176.000 -0.012 0.000 1.432 360 Q CA 0.336 56.108 55.803 -0.053 0.000 0.823 360 Q CB -2.262 26.451 28.738 -0.042 0.000 1.124 360 Q HN 0.449 nan 8.270 nan 0.000 0.392 361 c N -0.409 118.196 118.600 0.008 0.000 2.108 361 c HA 0.805 5.551 4.570 0.293 0.000 0.348 361 c C 0.992 175.123 174.090 0.068 0.000 2.883 361 c CA 0.040 56.408 56.329 0.065 0.000 1.843 361 c CB 1.662 44.266 42.510 0.156 0.000 2.291 361 c HN 0.723 nan 8.230 nan 0.000 0.353 362 S N -1.093 114.669 115.700 0.103 0.000 2.785 362 S HA 0.378 5.024 4.470 0.293 0.000 0.286 362 S C -0.875 173.779 174.600 0.091 0.000 0.918 362 S CA -0.520 57.739 58.200 0.098 0.000 0.866 362 S CB 0.311 63.568 63.200 0.094 0.000 1.087 362 S HN 0.503 nan 8.310 nan 0.000 0.472 363 L N 1.055 122.321 121.223 0.072 0.000 3.738 363 L HA 0.522 5.038 4.340 0.293 0.000 0.187 363 L C 0.761 177.654 176.870 0.038 0.000 1.180 363 L CA 0.138 55.008 54.840 0.049 0.000 0.888 363 L CB -1.113 40.958 42.059 0.021 0.000 1.666 363 L HN 0.670 nan 8.230 nan 0.000 0.646 364 Q N -0.541 119.276 119.800 0.029 0.000 1.921 364 Q HA 0.197 4.713 4.340 0.293 0.000 0.192 364 Q C -0.060 175.954 176.000 0.024 0.000 0.755 364 Q CA 0.104 55.921 55.803 0.024 0.000 0.904 364 Q CB 1.292 30.041 28.738 0.017 0.000 1.222 364 Q HN 0.376 nan 8.270 nan 0.000 0.417 365 N N 1.248 119.966 118.700 0.030 0.000 2.818 365 N HA 0.205 5.121 4.740 0.293 0.000 0.301 365 N C -0.889 174.653 175.510 0.053 0.000 1.821 365 N CA 0.259 53.330 53.050 0.035 0.000 0.930 365 N CB 0.618 39.123 38.487 0.029 0.000 1.263 365 N HN 0.043 nan 8.380 nan 0.000 0.487 366 K N 0.109 120.542 120.400 0.055 0.000 2.499 366 K HA 0.403 4.899 4.320 0.293 0.000 0.284 366 K C -0.296 176.331 176.600 0.045 0.000 1.039 366 K CA -0.644 55.691 56.287 0.080 0.000 0.873 366 K CB 1.459 34.033 32.500 0.124 0.000 1.545 366 K HN -0.014 nan 8.250 nan 0.000 0.402 367 R N 0.759 121.287 120.500 0.047 0.000 2.896 367 R HA 0.124 4.640 4.340 0.293 0.000 0.283 367 R C -0.010 176.124 176.300 -0.277 0.000 1.201 367 R CA -0.266 55.750 56.100 -0.140 0.000 1.178 367 R CB -0.401 29.749 30.300 -0.251 0.000 1.152 367 R HN 0.573 nan 8.270 nan 0.000 0.590 368 N N 2.078 120.538 118.700 -0.400 0.000 2.819 368 N HA 0.033 4.949 4.740 0.293 0.000 0.284 368 N C -0.059 175.229 175.510 -0.371 0.000 1.196 368 N CA 0.310 53.191 53.050 -0.280 0.000 1.114 368 N CB 0.110 38.488 38.487 -0.183 0.000 1.437 368 N HN 0.364 nan 8.380 nan 0.000 0.518 369 H N 0.628 119.705 119.070 0.012 0.000 3.878 369 H HA 0.572 5.304 4.556 0.293 0.000 0.332 369 H C 0.525 175.860 175.328 0.012 0.000 1.613 369 H CA -0.180 55.874 56.048 0.011 0.000 1.413 369 H CB 1.297 31.066 29.762 0.013 0.000 1.066 369 H HN 0.194 nan 8.280 nan 0.000 0.797 370 R N -0.539 120.072 120.500 0.185 0.000 2.870 370 R HA 0.250 4.766 4.340 0.293 0.000 0.262 370 R C -1.006 175.334 176.300 0.067 0.000 1.112 370 R CA -0.918 55.237 56.100 0.092 0.000 0.976 370 R CB 1.526 31.865 30.300 0.065 0.000 1.261 370 R HN 0.572 nan 8.270 nan 0.000 0.453 371 Q N 1.159 120.986 119.800 0.046 0.000 2.418 371 Q HA -0.128 4.388 4.340 0.293 0.000 0.340 371 Q C -0.916 175.110 176.000 0.043 0.000 1.428 371 Q CA -0.016 55.808 55.803 0.035 0.000 0.874 371 Q CB -0.321 28.430 28.738 0.021 0.000 1.094 371 Q HN 0.471 nan 8.270 nan 0.000 0.334 372 V N 2.136 122.077 119.914 0.045 0.000 3.625 372 V HA 0.143 4.439 4.120 0.293 0.000 0.302 372 V C 0.479 176.607 176.094 0.057 0.000 1.112 372 V CA 0.604 62.936 62.300 0.053 0.000 1.173 372 V CB 1.227 33.078 31.823 0.046 0.000 1.096 372 V HN 0.833 nan 8.190 nan 0.000 0.486 373 c N 2.506 121.152 118.600 0.077 0.000 2.561 373 c HA 0.409 5.155 4.570 0.293 0.000 0.319 373 c C -0.311 173.830 174.090 0.085 0.000 1.198 373 c CA -0.847 55.534 56.329 0.087 0.000 1.665 373 c CB 1.197 43.798 42.510 0.153 0.000 2.258 373 c HN 0.982 nan 8.230 nan 0.000 0.493 374 D N 1.673 122.105 120.400 0.054 0.000 2.368 374 D HA 0.033 4.849 4.640 0.293 0.000 0.268 374 D C 0.924 177.269 176.300 0.075 0.000 1.298 374 D CA 0.506 54.535 54.000 0.047 0.000 0.938 374 D CB 0.588 41.400 40.800 0.020 0.000 1.101 374 D HN 0.467 nan 8.370 nan 0.000 0.509 375 K N 2.542 122.951 120.400 0.015 0.000 2.589 375 K HA -0.136 4.360 4.320 0.293 0.000 0.195 375 K C 0.780 177.293 176.600 -0.145 0.000 1.040 375 K CA 0.682 56.961 56.287 -0.013 0.000 0.950 375 K CB 0.101 32.510 32.500 -0.152 0.000 0.781 375 K HN 0.545 nan 8.250 nan 0.000 0.486 376 H N -0.117 118.975 119.070 0.036 0.000 2.551 376 H HA 0.104 4.836 4.556 0.293 0.000 0.271 376 H C 0.445 175.779 175.328 0.009 0.000 0.984 376 H CA -0.221 55.827 56.048 0.001 0.000 1.164 376 H CB 0.311 30.056 29.762 -0.029 0.000 1.437 376 H HN 0.003 nan 8.280 nan 0.000 0.550 377 L N 1.383 122.674 121.223 0.113 0.000 2.483 377 L HA 0.296 4.812 4.340 0.293 0.000 0.275 377 L C 0.570 177.547 176.870 0.177 0.000 1.220 377 L CA 0.345 55.130 54.840 -0.092 0.000 0.833 377 L CB 0.216 42.032 42.059 -0.405 0.000 1.102 377 L HN 0.210 nan 8.230 nan 0.000 0.490 378 A N 3.697 126.529 122.820 0.021 0.000 2.594 378 A HA 0.568 5.063 4.320 0.293 0.000 0.296 378 A C -0.922 176.794 177.584 0.220 0.000 1.061 378 A CA -0.642 51.557 52.037 0.270 0.000 0.689 378 A CB 0.730 19.829 19.000 0.166 0.000 1.280 378 A HN 0.481 nan 8.150 nan 0.000 0.406 379 I N 2.287 123.004 120.570 0.245 0.000 2.396 379 I HA 0.406 4.752 4.170 0.293 0.000 0.289 379 I C -0.011 176.163 176.117 0.095 0.000 1.056 379 I CA 0.366 61.739 61.300 0.123 0.000 1.365 379 I CB 0.602 38.535 38.000 -0.112 0.000 1.407 379 I HN 0.854 nan 8.210 nan 0.000 0.509 380 D N 1.885 122.385 120.400 0.167 0.000 2.752 380 D HA 0.216 5.032 4.640 0.293 0.000 0.313 380 D C 0.686 177.119 176.300 0.222 0.000 1.225 380 D CA -0.549 53.551 54.000 0.167 0.000 0.976 380 D CB 0.686 41.545 40.800 0.098 0.000 1.443 380 D HN 0.315 nan 8.370 nan 0.000 0.515 381 S N -0.712 115.083 115.700 0.159 0.000 2.462 381 S HA -0.236 4.409 4.470 0.293 0.000 0.243 381 S C 1.679 176.322 174.600 0.072 0.000 1.003 381 S CA 1.323 59.590 58.200 0.112 0.000 0.970 381 S CB -0.901 62.341 63.200 0.071 0.000 0.762 381 S HN 0.621 nan 8.310 nan 0.000 0.510 382 S N 1.931 117.676 115.700 0.075 0.000 2.548 382 S HA 0.094 4.740 4.470 0.293 0.000 0.215 382 S C 0.925 175.560 174.600 0.058 0.000 0.976 382 S CA 0.282 58.511 58.200 0.047 0.000 0.908 382 S CB -0.429 62.790 63.200 0.033 0.000 0.781 382 S HN 0.791 nan 8.310 nan 0.000 0.519 383 N N -0.726 118.039 118.700 0.108 0.000 2.081 383 N HA 0.179 5.094 4.740 0.293 0.000 0.230 383 N C -0.600 175.022 175.510 0.186 0.000 1.351 383 N CA -0.622 52.499 53.050 0.119 0.000 0.840 383 N CB -0.088 38.486 38.487 0.145 0.000 1.189 383 N HN 0.505 nan 8.380 nan 0.000 0.503 384 Y N 0.509 120.860 120.300 0.085 0.000 2.421 384 Y HA 0.617 5.343 4.550 0.294 0.000 0.339 384 Y C -1.654 174.314 175.900 0.113 0.000 0.996 384 Y CA -1.053 57.127 58.100 0.133 0.000 1.046 384 Y CB 1.719 40.303 38.460 0.207 0.000 1.226 384 Y HN 0.102 nan 8.280 nan 0.000 0.445 385 E N 5.344 125.079 120.200 -0.774 0.000 2.246 385 E HA 0.209 4.735 4.350 0.293 0.000 0.266 385 E C -1.400 174.773 176.600 -0.712 0.000 0.880 385 E CA -0.922 55.034 56.400 -0.740 0.000 0.762 385 E CB 1.738 31.276 29.700 -0.270 0.000 1.180 385 E HN 0.880 nan 8.360 nan 0.000 0.416 386 Q N 3.109 122.554 119.800 -0.591 0.000 2.269 386 Q HA -0.097 4.419 4.340 0.293 0.000 0.300 386 Q C -0.031 175.946 176.000 -0.038 0.000 1.070 386 Q CA 0.393 56.156 55.803 -0.066 0.000 0.957 386 Q CB 0.644 29.441 28.738 0.099 0.000 1.131 386 Q HN 0.461 nan 8.270 nan 0.000 0.377 387 E N 2.357 122.569 120.200 0.020 0.000 2.442 387 E HA -0.109 4.417 4.350 0.293 0.000 0.262 387 E C 0.408 176.984 176.600 -0.039 0.000 1.004 387 E CA 0.415 56.799 56.400 -0.027 0.000 0.928 387 E CB 1.226 30.904 29.700 -0.035 0.000 0.937 387 E HN 0.829 nan 8.360 nan 0.000 0.446 388 S N 3.669 119.335 115.700 -0.057 0.000 2.380 388 S HA -0.181 4.465 4.470 0.293 0.000 0.229 388 S C 1.187 175.821 174.600 0.056 0.000 1.043 388 S CA 1.685 59.864 58.200 -0.036 0.000 1.038 388 S CB 0.086 63.228 63.200 -0.096 0.000 0.872 388 S HN 0.490 nan 8.310 nan 0.000 0.456 389 K N 0.409 120.868 120.400 0.099 0.000 2.410 389 K HA 0.229 4.725 4.320 0.293 0.000 0.200 389 K C 1.302 177.984 176.600 0.137 0.000 1.023 389 K CA -0.283 56.172 56.287 0.281 0.000 1.149 389 K CB 0.141 32.843 32.500 0.336 0.000 0.859 389 K HN 0.316 nan 8.250 nan 0.000 0.514 390 I N 1.872 122.408 120.570 -0.055 0.000 2.145 390 I HA -0.370 3.976 4.170 0.293 0.000 0.244 390 I C 2.354 178.361 176.117 -0.183 0.000 1.075 390 I CA 1.695 62.861 61.300 -0.224 0.000 1.332 390 I CB -0.700 37.076 38.000 -0.374 0.000 1.033 390 I HN 0.393 nan 8.210 nan 0.000 0.410 391 M N 0.134 119.618 119.600 -0.193 0.000 2.108 391 M HA -0.298 4.358 4.480 0.293 0.000 0.257 391 M C 2.342 178.499 176.300 -0.239 0.000 1.071 391 M CA 2.178 57.323 55.300 -0.259 0.000 1.093 391 M CB -0.285 32.063 32.600 -0.420 0.000 1.345 391 M HN 0.069 nan 8.290 nan 0.000 0.403 392 F N -0.823 119.153 119.950 0.044 0.000 2.325 392 F HA -0.138 4.565 4.527 0.293 0.000 0.299 392 F C 2.120 178.010 175.800 0.149 0.000 1.090 392 F CA 0.695 58.758 58.000 0.105 0.000 1.392 392 F CB -0.593 38.492 39.000 0.142 0.000 1.053 392 F HN -0.035 nan 8.300 nan 0.000 0.521 393 V N -0.771 119.260 119.914 0.196 0.000 2.323 393 V HA -0.221 4.074 4.120 0.293 0.000 0.244 393 V C 2.260 178.448 176.094 0.156 0.000 1.041 393 V CA 1.382 63.734 62.300 0.086 0.000 1.025 393 V CB -0.677 31.034 31.823 -0.186 0.000 0.656 393 V HN 0.139 nan 8.190 nan 0.000 0.451 394 V N 0.844 120.823 119.914 0.108 0.000 2.343 394 V HA -0.241 4.055 4.120 0.293 0.000 0.247 394 V C 2.340 178.595 176.094 0.269 0.000 1.051 394 V CA 2.188 64.619 62.300 0.217 0.000 1.036 394 V CB -0.900 31.045 31.823 0.203 0.000 0.654 394 V HN 0.556 nan 8.190 nan 0.000 0.451 395 N N 0.402 119.202 118.700 0.167 0.000 2.223 395 N HA -0.090 4.826 4.740 0.293 0.000 0.185 395 N C 1.809 177.492 175.510 0.288 0.000 1.016 395 N CA 1.512 54.666 53.050 0.173 0.000 0.863 395 N CB -0.495 38.044 38.487 0.087 0.000 0.983 395 N HN 0.505 nan 8.380 nan 0.000 0.429 396 A N 0.572 123.580 122.820 0.314 0.000 1.855 396 A HA -0.074 4.421 4.320 0.293 0.000 0.215 396 A C 2.442 180.199 177.584 0.289 0.000 1.191 396 A CA 1.399 53.640 52.037 0.340 0.000 0.613 396 A CB -0.871 18.348 19.000 0.365 0.000 0.829 396 A HN 0.080 nan 8.150 nan 0.000 0.442 397 V N -1.492 118.584 119.914 0.271 0.000 2.332 397 V HA -0.297 3.999 4.120 0.293 0.000 0.248 397 V C 2.395 178.584 176.094 0.158 0.000 1.055 397 V CA 2.093 64.505 62.300 0.187 0.000 1.038 397 V CB -1.115 30.816 31.823 0.179 0.000 0.651 397 V HN 0.635 nan 8.190 nan 0.000 0.450 398 Y N 0.455 120.839 120.300 0.140 0.000 2.293 398 Y HA -0.090 4.635 4.550 0.293 0.000 0.291 398 Y C 2.454 178.513 175.900 0.265 0.000 1.137 398 Y CA 1.117 59.317 58.100 0.167 0.000 1.202 398 Y CB -0.651 37.907 38.460 0.165 0.000 0.990 398 Y HN 0.191 nan 8.280 nan 0.000 0.537 399 A N -0.665 122.401 122.820 0.411 0.000 1.898 399 A HA -0.219 4.277 4.320 0.293 0.000 0.216 399 A C 2.199 179.993 177.584 0.351 0.000 1.181 399 A CA 1.799 54.126 52.037 0.483 0.000 0.620 399 A CB -0.682 18.735 19.000 0.695 0.000 0.819 399 A HN 0.433 nan 8.150 nan 0.000 0.442 400 M N 0.060 119.721 119.600 0.101 0.000 2.132 400 M HA 0.008 4.664 4.480 0.293 0.000 0.263 400 M C 2.152 178.431 176.300 -0.034 0.000 1.065 400 M CA 1.675 56.894 55.300 -0.136 0.000 1.122 400 M CB -0.446 32.061 32.600 -0.155 0.000 1.365 400 M HN 0.374 nan 8.290 nan 0.000 0.411 401 A N -0.835 121.974 122.820 -0.019 0.000 1.877 401 A HA -0.214 4.282 4.320 0.293 0.000 0.216 401 A C 2.154 179.720 177.584 -0.031 0.000 1.186 401 A CA 1.876 53.859 52.037 -0.090 0.000 0.620 401 A CB -1.333 17.510 19.000 -0.262 0.000 0.822 401 A HN 0.673 nan 8.150 nan 0.000 0.443 402 H N -0.476 118.634 119.070 0.066 0.000 2.352 402 H HA -0.105 4.626 4.556 0.293 0.000 0.299 402 H C 2.560 177.993 175.328 0.175 0.000 1.097 402 H CA 1.588 57.714 56.048 0.130 0.000 1.311 402 H CB -0.309 29.543 29.762 0.149 0.000 1.377 402 H HN 0.529 nan 8.280 nan 0.000 0.504 403 A N 0.937 123.921 122.820 0.273 0.000 1.877 403 A HA -0.112 4.384 4.320 0.293 0.000 0.216 403 A C 2.732 180.389 177.584 0.122 0.000 1.186 403 A CA 1.021 53.187 52.037 0.213 0.000 0.620 403 A CB -0.845 18.276 19.000 0.201 0.000 0.822 403 A HN 0.275 nan 8.150 nan 0.000 0.443 404 L N -1.565 119.701 121.223 0.072 0.000 2.083 404 L HA -0.201 4.315 4.340 0.293 0.000 0.209 404 L C 2.625 179.530 176.870 0.058 0.000 1.083 404 L CA 1.769 56.633 54.840 0.040 0.000 0.752 404 L CB -0.640 41.422 42.059 0.005 0.000 0.899 404 L HN 0.673 nan 8.230 nan 0.000 0.433 405 H N 0.475 119.536 119.070 -0.015 0.000 2.321 405 H HA -0.232 4.500 4.556 0.293 0.000 0.300 405 H C 2.322 177.661 175.328 0.018 0.000 1.087 405 H CA 2.086 58.122 56.048 -0.020 0.000 1.319 405 H CB 0.113 29.835 29.762 -0.066 0.000 1.379 405 H HN 0.105 nan 8.280 nan 0.000 0.501 406 K N -0.236 120.205 120.400 0.069 0.000 2.148 406 K HA -0.147 4.349 4.320 0.293 0.000 0.204 406 K C 2.347 178.930 176.600 -0.028 0.000 1.050 406 K CA 1.383 57.678 56.287 0.013 0.000 0.942 406 K CB -0.132 32.438 32.500 0.117 0.000 0.724 406 K HN 0.415 nan 8.250 nan 0.000 0.446 407 M N 1.026 120.626 119.600 0.001 0.000 2.132 407 M HA -0.221 4.435 4.480 0.293 0.000 0.263 407 M C 2.202 178.480 176.300 -0.038 0.000 1.065 407 M CA 1.942 57.240 55.300 -0.003 0.000 1.122 407 M CB -0.082 32.529 32.600 0.019 0.000 1.365 407 M HN 0.174 nan 8.290 nan 0.000 0.411 408 Q N 0.403 120.163 119.800 -0.067 0.000 2.119 408 Q HA -0.157 4.359 4.340 0.293 0.000 0.201 408 Q C 1.736 177.667 176.000 -0.115 0.000 0.972 408 Q CA 1.915 57.668 55.803 -0.083 0.000 0.847 408 Q CB -0.630 28.057 28.738 -0.084 0.000 0.903 408 Q HN 0.500 nan 8.270 nan 0.000 0.433 409 R N -0.278 120.109 120.500 -0.188 0.000 2.096 409 R HA -0.063 4.453 4.340 0.293 0.000 0.235 409 R C 2.140 178.391 176.300 -0.082 0.000 1.127 409 R CA 1.835 57.836 56.100 -0.164 0.000 0.968 409 R CB -0.303 29.873 30.300 -0.207 0.000 0.861 409 R HN 0.403 nan 8.270 nan 0.000 0.440 410 T N 0.917 115.434 114.554 -0.061 0.000 2.809 410 T HA 0.022 4.548 4.350 0.293 0.000 0.260 410 T C 1.729 176.416 174.700 -0.022 0.000 1.039 410 T CA 0.824 62.906 62.100 -0.030 0.000 1.141 410 T CB 0.047 68.906 68.868 -0.015 0.000 0.869 410 T HN 0.123 nan 8.240 nan 0.000 0.437 411 L N 0.177 121.387 121.223 -0.023 0.000 2.446 411 L HA 0.175 4.690 4.340 0.293 0.000 0.219 411 L C 0.454 177.314 176.870 -0.018 0.000 1.116 411 L CA 0.310 55.141 54.840 -0.015 0.000 0.844 411 L CB 0.056 42.110 42.059 -0.008 0.000 0.970 411 L HN 0.261 nan 8.230 nan 0.000 0.457 412 c N 1.041 119.624 118.600 -0.028 0.000 3.075 412 c HA 0.264 5.010 4.570 0.293 0.000 0.262 412 c C -0.854 173.217 174.090 -0.032 0.000 1.371 412 c CA -0.969 55.344 56.329 -0.028 0.000 1.594 412 c CB -0.098 42.394 42.510 -0.032 0.000 1.849 412 c HN 0.194 nan 8.230 nan 0.000 0.475 413 P HA -0.117 nan 4.420 nan 0.000 0.234 413 P C 0.924 178.213 177.300 -0.019 0.000 1.167 413 P CA 1.362 64.449 63.100 -0.023 0.000 0.763 413 P CB 0.363 32.053 31.700 -0.016 0.000 0.835 414 Q N -0.345 119.445 119.800 -0.018 0.000 2.391 414 Q HA 0.085 4.601 4.340 0.293 0.000 0.211 414 Q C 0.805 176.795 176.000 -0.017 0.000 0.908 414 Q CA 0.828 56.622 55.803 -0.015 0.000 0.920 414 Q CB 0.459 29.190 28.738 -0.012 0.000 1.056 414 Q HN 0.332 nan 8.270 nan 0.000 0.523 415 T N -3.162 111.379 114.554 -0.022 0.000 2.778 415 T HA 0.250 4.776 4.350 0.293 0.000 0.293 415 T C 0.579 175.261 174.700 -0.030 0.000 1.144 415 T CA -0.376 61.710 62.100 -0.023 0.000 1.010 415 T CB 1.380 70.237 68.868 -0.020 0.000 1.325 415 T HN 0.011 nan 8.240 nan 0.000 0.515 416 T N -2.344 112.193 114.554 -0.028 0.000 3.105 416 T HA 0.353 4.879 4.350 0.293 0.000 0.253 416 T C 0.285 174.970 174.700 -0.026 0.000 1.047 416 T CA -0.364 61.718 62.100 -0.030 0.000 0.944 416 T CB -0.336 68.516 68.868 -0.027 0.000 1.016 416 T HN 0.515 nan 8.240 nan 0.000 0.544 417 K N 0.752 121.137 120.400 -0.024 0.000 2.106 417 K HA 0.431 4.926 4.320 0.293 0.000 0.246 417 K C -0.515 176.072 176.600 -0.020 0.000 0.987 417 K CA -1.091 55.184 56.287 -0.020 0.000 0.904 417 K CB 0.971 33.461 32.500 -0.017 0.000 1.071 417 K HN 0.030 nan 8.250 nan 0.000 0.453 418 L N 4.067 125.280 121.223 -0.017 0.000 2.536 418 L HA 0.035 4.551 4.340 0.293 0.000 0.282 418 L C 0.275 177.138 176.870 -0.012 0.000 1.147 418 L CA 0.136 54.967 54.840 -0.015 0.000 0.936 418 L CB -1.140 40.913 42.059 -0.011 0.000 1.279 418 L HN 0.780 nan 8.230 nan 0.000 0.461 419 c N 2.620 121.212 118.600 -0.013 0.000 2.563 419 c HA 0.222 4.967 4.570 0.293 0.000 0.358 419 c C 1.823 175.909 174.090 -0.006 0.000 1.336 419 c CA -0.890 55.433 56.329 -0.010 0.000 2.454 419 c CB 0.553 43.056 42.510 -0.012 0.000 2.448 419 c HN 0.774 nan 8.230 nan 0.000 0.670 420 D N 1.055 121.452 120.400 -0.004 0.000 2.190 420 D HA -0.139 4.677 4.640 0.293 0.000 0.200 420 D C 2.260 178.561 176.300 0.001 0.000 0.992 420 D CA 2.161 56.160 54.000 -0.001 0.000 0.854 420 D CB -0.523 40.277 40.800 -0.001 0.000 0.936 420 D HN 0.849 nan 8.370 nan 0.000 0.462 421 A N 0.251 123.070 122.820 -0.001 0.000 2.019 421 A HA -0.072 4.424 4.320 0.293 0.000 0.219 421 A C 2.024 179.610 177.584 0.004 0.000 1.164 421 A CA 0.907 52.945 52.037 0.002 0.000 0.644 421 A CB -0.253 18.747 19.000 -0.001 0.000 0.805 421 A HN 0.161 nan 8.150 nan 0.000 0.449 422 M N -1.769 117.832 119.600 0.001 0.000 2.475 422 M HA 0.125 4.780 4.480 0.293 0.000 0.283 422 M C 1.222 177.525 176.300 0.005 0.000 1.165 422 M CA 0.056 55.358 55.300 0.004 0.000 0.976 422 M CB 0.491 33.090 32.600 -0.002 0.000 1.428 422 M HN 0.151 nan 8.290 nan 0.000 0.495 423 K N 1.799 122.202 120.400 0.005 0.000 2.097 423 K HA 0.026 4.522 4.320 0.293 0.000 0.206 423 K C 0.740 177.347 176.600 0.010 0.000 1.049 423 K CA 0.940 57.231 56.287 0.006 0.000 0.933 423 K CB 0.051 32.554 32.500 0.005 0.000 0.717 423 K HN 0.471 nan 8.250 nan 0.000 0.442 424 I N -0.616 119.962 120.570 0.014 0.000 2.437 424 I HA 0.292 4.638 4.170 0.293 0.000 0.279 424 I C -0.890 175.242 176.117 0.025 0.000 1.028 424 I CA -0.863 60.449 61.300 0.020 0.000 1.142 424 I CB 0.933 38.946 38.000 0.021 0.000 1.266 424 I HN -0.212 nan 8.210 nan 0.000 0.461 425 L N 4.852 126.091 121.223 0.027 0.000 2.490 425 L HA 0.110 4.626 4.340 0.293 0.000 0.274 425 L C 0.544 177.444 176.870 0.050 0.000 1.201 425 L CA 0.298 55.159 54.840 0.035 0.000 0.869 425 L CB 0.269 42.348 42.059 0.034 0.000 1.123 425 L HN 0.648 nan 8.230 nan 0.000 0.484 426 D N 2.619 123.054 120.400 0.058 0.000 2.441 426 D HA 0.104 4.920 4.640 0.293 0.000 0.221 426 D C 1.113 177.481 176.300 0.113 0.000 1.156 426 D CA -0.104 53.942 54.000 0.076 0.000 0.896 426 D CB 1.557 42.397 40.800 0.066 0.000 1.028 426 D HN 0.642 nan 8.370 nan 0.000 0.509 427 G N 3.955 112.837 108.800 0.137 0.000 2.442 427 G HA2 -0.317 3.819 3.960 0.293 0.000 0.219 427 G HA3 -0.317 3.819 3.960 0.293 0.000 0.219 427 G C 1.416 176.531 174.900 0.358 0.000 1.141 427 G CA 0.817 46.047 45.100 0.218 0.000 0.763 427 G HN 0.507 nan 8.290 nan 0.000 0.554 428 K N 0.133 120.733 120.400 0.333 0.000 2.026 428 K HA -0.087 4.409 4.320 0.293 0.000 0.208 428 K C 2.499 179.197 176.600 0.163 0.000 1.048 428 K CA 1.134 57.584 56.287 0.272 0.000 0.929 428 K CB -0.058 32.568 32.500 0.209 0.000 0.713 428 K HN 0.011 nan 8.250 nan 0.000 0.439 429 K N 0.849 121.327 120.400 0.131 0.000 2.057 429 K HA -0.135 4.360 4.320 0.293 0.000 0.206 429 K C 2.112 178.773 176.600 0.101 0.000 1.050 429 K CA 0.767 57.109 56.287 0.091 0.000 0.935 429 K CB -0.522 32.019 32.500 0.068 0.000 0.715 429 K HN 0.164 nan 8.250 nan 0.000 0.439 430 L N 0.556 121.856 121.223 0.128 0.000 2.013 430 L HA -0.225 4.290 4.340 0.293 0.000 0.212 430 L C 2.272 179.240 176.870 0.163 0.000 1.073 430 L CA 1.764 56.679 54.840 0.125 0.000 0.753 430 L CB -0.864 41.266 42.059 0.118 0.000 0.890 430 L HN 0.177 nan 8.230 nan 0.000 0.432 431 Y N 0.632 120.980 120.300 0.079 0.000 2.293 431 Y HA -0.112 4.614 4.550 0.292 0.000 0.291 431 Y C 1.257 177.165 175.900 0.014 0.000 1.137 431 Y CA 1.396 59.534 58.100 0.063 0.000 1.202 431 Y CB -0.001 38.394 38.460 -0.109 0.000 0.990 431 Y HN 0.168 nan 8.280 nan 0.000 0.537 432 K N 0.906 121.306 120.400 0.000 0.000 3.000 432 K HA 0.111 4.607 4.320 0.293 0.000 0.239 432 K C 0.085 176.665 176.600 -0.034 0.000 1.269 432 K CA 0.349 56.592 56.287 -0.075 0.000 1.220 432 K CB 0.501 32.994 32.500 -0.012 0.000 1.645 432 K HN 0.355 nan 8.250 nan 0.000 0.423 433 E N -0.855 119.329 120.200 -0.027 0.000 2.370 433 E HA -0.065 4.461 4.350 0.293 0.000 0.195 433 E C 0.637 177.275 176.600 0.064 0.000 1.001 433 E CA 0.005 56.420 56.400 0.026 0.000 1.531 433 E CB -0.091 29.645 29.700 0.059 0.000 2.982 433 E HN 0.290 nan 8.360 nan 0.000 1.057 434 Y N 1.144 121.362 120.300 -0.136 0.000 2.347 434 Y HA 0.289 5.014 4.550 0.293 0.000 0.294 434 Y C 1.468 177.229 175.900 -0.231 0.000 1.117 434 Y CA 1.179 59.183 58.100 -0.160 0.000 1.184 434 Y CB 0.006 38.324 38.460 -0.237 0.000 1.047 434 Y HN 0.109 nan 8.280 nan 0.000 0.546 435 L N -0.148 120.707 121.223 -0.613 0.000 2.141 435 L HA -0.174 4.341 4.340 0.293 0.000 0.209 435 L C 1.716 178.453 176.870 -0.220 0.000 1.094 435 L CA 1.017 55.498 54.840 -0.599 0.000 0.763 435 L CB -0.323 41.411 42.059 -0.542 0.000 0.908 435 L HN 0.231 nan 8.230 nan 0.000 0.437 436 L N -0.690 120.446 121.223 -0.144 0.000 2.612 436 L HA 0.034 4.550 4.340 0.293 0.000 0.230 436 L C 0.685 177.541 176.870 -0.024 0.000 1.140 436 L CA -0.227 54.573 54.840 -0.066 0.000 0.896 436 L CB -0.349 41.679 42.059 -0.052 0.000 1.065 436 L HN -0.006 nan 8.230 nan 0.000 0.447 437 K N 2.006 122.411 120.400 0.008 0.000 2.350 437 K HA 0.399 4.895 4.320 0.293 0.000 0.279 437 K C -0.687 175.891 176.600 -0.036 0.000 1.027 437 K CA 0.413 56.728 56.287 0.047 0.000 0.969 437 K CB 0.426 33.033 32.500 0.178 0.000 0.954 437 K HN 0.033 nan 8.250 nan 0.000 0.474 438 I N 5.012 125.531 120.570 -0.084 0.000 2.571 438 I HA 0.203 4.549 4.170 0.293 0.000 0.286 438 I C -0.828 175.155 176.117 -0.222 0.000 1.134 438 I CA -0.722 60.472 61.300 -0.176 0.000 1.052 438 I CB 1.723 39.626 38.000 -0.161 0.000 1.237 438 I HN 0.627 nan 8.210 nan 0.000 0.435 439 Q N 6.220 125.831 119.800 -0.315 0.000 2.534 439 Q HA 0.450 4.965 4.340 0.293 0.000 0.290 439 Q C -2.011 173.776 176.000 -0.355 0.000 0.991 439 Q CA -0.694 54.911 55.803 -0.331 0.000 0.783 439 Q CB 2.286 30.678 28.738 -0.576 0.000 1.470 439 Q HN 0.376 nan 8.270 nan 0.000 0.406 440 F N 1.410 121.243 119.950 -0.195 0.000 2.456 440 F HA 0.210 4.913 4.527 0.293 0.000 0.358 440 F C 0.875 176.556 175.800 -0.199 0.000 1.095 440 F CA 0.412 58.308 58.000 -0.173 0.000 1.216 440 F CB 1.135 40.048 39.000 -0.145 0.000 1.125 440 F HN 0.404 nan 8.300 nan 0.000 0.549 441 T N 3.603 118.116 114.554 -0.069 0.000 2.830 441 T HA 0.085 4.611 4.350 0.293 0.000 0.282 441 T C 0.439 175.000 174.700 -0.232 0.000 1.024 441 T CA 0.070 62.083 62.100 -0.145 0.000 1.144 441 T CB 0.001 68.786 68.868 -0.139 0.000 1.035 441 T HN 0.824 nan 8.240 nan 0.000 0.507 442 A N 6.488 129.048 122.820 -0.432 0.000 2.610 442 A HA 0.057 4.552 4.320 0.293 0.000 0.250 442 A C -0.323 176.791 177.584 -0.784 0.000 0.978 442 A CA -0.786 50.717 52.037 -0.890 0.000 0.827 442 A CB -0.488 17.592 19.000 -1.532 0.000 0.867 442 A HN 0.683 nan 8.150 nan 0.000 0.495 443 P HA -0.263 nan 4.420 nan 0.000 0.225 443 P C 0.649 177.800 177.300 -0.249 0.000 1.155 443 P CA 1.934 64.758 63.100 -0.460 0.000 0.863 443 P CB -0.307 31.127 31.700 -0.444 0.000 0.774 444 F N -2.335 117.583 119.950 -0.054 0.000 2.753 444 F HA -0.027 4.675 4.527 0.292 0.000 0.299 444 F C 1.190 176.973 175.800 -0.028 0.000 1.265 444 F CA -0.247 57.753 58.000 0.001 0.000 1.453 444 F CB -0.662 38.370 39.000 0.054 0.000 1.118 444 F HN -0.022 nan 8.300 nan 0.000 0.579 445 N N 1.928 120.646 118.700 0.031 0.000 2.461 445 N HA 0.200 5.116 4.740 0.293 0.000 0.284 445 N C -2.764 172.724 175.510 -0.037 0.000 1.049 445 N CA -1.732 51.305 53.050 -0.021 0.000 0.889 445 N CB 1.997 40.436 38.487 -0.080 0.000 1.365 445 N HN -0.163 nan 8.380 nan 0.000 0.499 446 P HA 0.076 nan 4.420 nan 0.000 0.271 446 P C 0.004 177.271 177.300 -0.056 0.000 1.233 446 P CA -0.012 63.068 63.100 -0.033 0.000 0.789 446 P CB 0.671 32.361 31.700 -0.015 0.000 0.951 447 N N 0.646 119.313 118.700 -0.056 0.000 6.461 447 N HA -0.271 4.645 4.740 0.293 0.000 0.395 447 N C -0.382 175.098 175.510 -0.051 0.000 0.932 447 N CA 1.571 54.586 53.050 -0.059 0.000 1.356 447 N CB -1.335 37.125 38.487 -0.046 0.000 0.799 447 N HN 0.651 nan 8.380 nan 0.000 0.402 448 K N -2.414 117.976 120.400 -0.017 0.000 2.612 448 K HA 0.235 4.731 4.320 0.293 0.000 0.199 448 K C 1.196 177.886 176.600 0.150 0.000 1.520 448 K CA 0.222 56.577 56.287 0.114 0.000 1.039 448 K CB 0.715 33.148 32.500 -0.113 0.000 1.286 448 K HN 0.572 nan 8.250 nan 0.000 0.622 449 G N 1.095 109.919 108.800 0.040 0.000 2.492 449 G HA2 -0.019 4.117 3.960 0.293 0.000 0.214 449 G HA3 -0.019 4.117 3.960 0.293 0.000 0.214 449 G C 1.065 175.964 174.900 -0.001 0.000 1.147 449 G CA 0.493 45.607 45.100 0.023 0.000 0.809 449 G HN 0.205 nan 8.290 nan 0.000 0.533 450 A N 1.157 123.963 122.820 -0.025 0.000 2.604 450 A HA 0.331 4.827 4.320 0.293 0.000 0.248 450 A C 0.695 178.241 177.584 -0.062 0.000 1.466 450 A CA 0.267 52.275 52.037 -0.048 0.000 1.222 450 A CB -0.751 18.203 19.000 -0.077 0.000 0.945 450 A HN 0.334 nan 8.150 nan 0.000 0.600 451 D N 0.572 120.945 120.400 -0.046 0.000 2.980 451 D HA -0.157 4.659 4.640 0.293 0.000 0.218 451 D C 0.372 176.603 176.300 -0.115 0.000 1.225 451 D CA 1.157 55.109 54.000 -0.080 0.000 0.804 451 D CB -0.862 39.888 40.800 -0.082 0.000 0.906 451 D HN 0.596 nan 8.370 nan 0.000 0.396 452 S N 1.503 117.141 115.700 -0.103 0.000 2.519 452 S HA 0.350 4.996 4.470 0.293 0.000 0.245 452 S C 0.929 175.398 174.600 -0.218 0.000 1.152 452 S CA -0.871 57.255 58.200 -0.125 0.000 1.175 452 S CB -0.428 62.741 63.200 -0.053 0.000 0.829 452 S HN 0.475 nan 8.310 nan 0.000 0.472 453 I N -0.536 119.833 120.570 -0.334 0.000 2.359 453 I HA 0.746 5.092 4.170 0.293 0.000 0.294 453 I C -0.154 175.764 176.117 -0.333 0.000 0.987 453 I CA -1.424 59.593 61.300 -0.472 0.000 1.225 453 I CB 1.789 39.441 38.000 -0.579 0.000 1.366 453 I HN 0.065 nan 8.210 nan 0.000 0.466 454 V N 4.873 124.592 119.914 -0.325 0.000 2.407 454 V HA 0.737 5.033 4.120 0.293 0.000 0.278 454 V C -0.235 175.602 176.094 -0.428 0.000 1.037 454 V CA -0.055 62.048 62.300 -0.329 0.000 0.900 454 V CB 0.903 32.582 31.823 -0.240 0.000 0.983 454 V HN 1.135 nan 8.190 nan 0.000 0.459 455 K N 4.118 124.164 120.400 -0.590 0.000 2.454 455 K HA 0.697 5.193 4.320 0.293 0.000 0.279 455 K C -1.815 174.238 176.600 -0.912 0.000 1.020 455 K CA -0.944 54.974 56.287 -0.616 0.000 0.850 455 K CB 1.623 33.942 32.500 -0.302 0.000 1.529 455 K HN 0.488 nan 8.250 nan 0.000 0.390 456 F N 0.269 120.124 119.950 -0.158 0.000 2.599 456 F HA 0.326 5.028 4.527 0.292 0.000 0.311 456 F C -0.337 175.407 175.800 -0.094 0.000 1.076 456 F CA -0.791 57.129 58.000 -0.133 0.000 0.937 456 F CB 1.746 40.604 39.000 -0.236 0.000 1.282 456 F HN 0.507 nan 8.300 nan 0.000 0.460 457 D N -0.280 120.226 120.400 0.178 0.000 2.312 457 D HA 0.109 4.925 4.640 0.293 0.000 0.244 457 D C 1.371 177.679 176.300 0.014 0.000 1.328 457 D CA 0.569 54.642 54.000 0.122 0.000 0.965 457 D CB 0.446 41.415 40.800 0.282 0.000 1.140 457 D HN 0.694 nan 8.370 nan 0.000 0.523 458 T N -2.466 111.993 114.554 -0.158 0.000 3.055 458 T HA -0.037 4.488 4.350 0.293 0.000 0.265 458 T C 1.357 175.831 174.700 -0.376 0.000 1.111 458 T CA 0.693 62.593 62.100 -0.332 0.000 1.118 458 T CB -0.347 68.209 68.868 -0.521 0.000 0.909 458 T HN 0.274 nan 8.240 nan 0.000 0.501 459 F N 1.368 121.366 119.950 0.079 0.000 2.749 459 F HA 0.478 5.182 4.527 0.296 0.000 0.300 459 F C 1.958 177.847 175.800 0.149 0.000 1.103 459 F CA -0.114 57.954 58.000 0.113 0.000 1.342 459 F CB 0.017 39.086 39.000 0.115 0.000 1.098 459 F HN 0.340 nan 8.300 nan 0.000 0.586 460 G N 0.477 109.418 108.800 0.234 0.000 2.132 460 G HA2 -0.219 3.917 3.960 0.293 0.000 0.234 460 G HA3 -0.219 3.917 3.960 0.293 0.000 0.234 460 G C -0.353 174.729 174.900 0.303 0.000 0.989 460 G CA -0.159 45.032 45.100 0.152 0.000 0.676 460 G HN 0.266 nan 8.290 nan 0.000 0.522 461 D N -0.059 120.551 120.400 0.350 0.000 2.387 461 D HA 0.611 5.427 4.640 0.293 0.000 0.255 461 D C 1.042 177.492 176.300 0.251 0.000 1.081 461 D CA 0.562 54.754 54.000 0.320 0.000 0.994 461 D CB 1.261 42.252 40.800 0.319 0.000 1.127 461 D HN 0.348 nan 8.370 nan 0.000 0.513 462 G N -0.349 108.555 108.800 0.173 0.000 2.568 462 G HA2 0.432 4.567 3.960 0.293 0.000 0.293 462 G HA3 0.432 4.567 3.960 0.293 0.000 0.293 462 G C -0.098 174.836 174.900 0.056 0.000 1.347 462 G CA -0.552 44.587 45.100 0.065 0.000 1.039 462 G HN 0.196 nan 8.290 nan 0.000 0.523 463 M N 1.068 120.669 119.600 0.003 0.000 2.185 463 M HA 0.254 4.910 4.480 0.293 0.000 0.357 463 M C 0.947 177.197 176.300 -0.083 0.000 1.260 463 M CA -0.917 54.361 55.300 -0.037 0.000 1.124 463 M CB 0.545 33.118 32.600 -0.046 0.000 1.600 463 M HN 0.481 nan 8.290 nan 0.000 0.467 464 G N 5.528 114.227 108.800 -0.168 0.000 2.690 464 G HA2 0.296 4.432 3.960 0.293 0.000 0.294 464 G HA3 0.296 4.432 3.960 0.293 0.000 0.294 464 G C 0.019 174.879 174.900 -0.067 0.000 0.793 464 G CA -0.477 44.526 45.100 -0.162 0.000 1.818 464 G HN 0.498 nan 8.290 nan 0.000 0.515 465 R N 2.004 122.319 120.500 -0.308 0.000 2.513 465 R HA 0.422 4.938 4.340 0.293 0.000 0.301 465 R C -1.447 174.670 176.300 -0.305 0.000 0.968 465 R CA -0.756 55.286 56.100 -0.096 0.000 0.872 465 R CB 1.610 31.904 30.300 -0.009 0.000 1.177 465 R HN 0.461 nan 8.270 nan 0.000 0.444 466 Y N 0.236 120.722 120.300 0.310 0.000 2.602 466 Y HA 0.459 5.191 4.550 0.303 0.000 0.342 466 Y C 0.300 176.346 175.900 0.244 0.000 1.029 466 Y CA -1.144 57.106 58.100 0.250 0.000 1.080 466 Y CB 1.750 40.332 38.460 0.202 0.000 1.284 466 Y HN 0.333 nan 8.280 nan 0.000 0.485 467 N N 0.071 119.000 118.700 0.381 0.000 2.314 467 N HA 0.583 5.498 4.740 0.293 0.000 0.304 467 N C -1.503 174.114 175.510 0.178 0.000 1.073 467 N CA -0.602 52.578 53.050 0.217 0.000 0.822 467 N CB 2.374 40.950 38.487 0.149 0.000 1.280 467 N HN 0.320 nan 8.380 nan 0.000 0.489 468 V N 2.455 122.342 119.914 -0.045 0.000 2.427 468 V HA 0.525 4.820 4.120 0.293 0.000 0.286 468 V C -0.494 175.434 176.094 -0.276 0.000 1.034 468 V CA -0.481 61.800 62.300 -0.032 0.000 0.893 468 V CB 0.170 31.980 31.823 -0.023 0.000 0.982 468 V HN 0.417 nan 8.190 nan 0.000 0.452 469 F N 2.479 122.414 119.950 -0.025 0.000 2.538 469 F HA 0.500 5.201 4.527 0.290 0.000 0.325 469 F C 0.301 176.076 175.800 -0.042 0.000 1.066 469 F CA -0.672 57.324 58.000 -0.008 0.000 0.946 469 F CB 1.789 40.812 39.000 0.038 0.000 1.199 469 F HN 0.468 nan 8.300 nan 0.000 0.473 470 N N 1.854 120.614 118.700 0.099 0.000 2.346 470 N HA 0.410 5.325 4.740 0.293 0.000 0.289 470 N C -1.817 173.626 175.510 -0.112 0.000 1.027 470 N CA -0.738 52.259 53.050 -0.089 0.000 0.864 470 N CB 1.384 39.724 38.487 -0.246 0.000 1.370 470 N HN 0.544 nan 8.380 nan 0.000 0.481 471 L N 3.540 124.634 121.223 -0.215 0.000 2.342 471 L HA 0.252 4.768 4.340 0.293 0.000 0.285 471 L C -0.210 176.443 176.870 -0.361 0.000 1.095 471 L CA 0.496 55.106 54.840 -0.385 0.000 0.843 471 L CB 0.226 42.075 42.059 -0.350 0.000 1.201 471 L HN 0.607 nan 8.230 nan 0.000 0.445 472 Q N 2.926 122.568 119.800 -0.263 0.000 2.699 472 Q HA 0.414 4.930 4.340 0.293 0.000 0.240 472 Q C -0.357 175.697 176.000 0.090 0.000 1.033 472 Q CA -0.695 55.017 55.803 -0.151 0.000 0.938 472 Q CB 1.511 30.108 28.738 -0.234 0.000 1.312 472 Q HN 0.604 nan 8.270 nan 0.000 0.507 473 Q N -0.042 119.906 119.800 0.246 0.000 1.842 473 Q HA -0.032 4.484 4.340 0.293 0.000 0.180 473 Q C 1.118 177.234 176.000 0.195 0.000 0.751 473 Q CA 1.006 56.960 55.803 0.251 0.000 0.861 473 Q CB 0.359 29.310 28.738 0.355 0.000 1.223 473 Q HN 0.953 nan 8.270 nan 0.000 0.401 474 T N -1.045 113.644 114.554 0.225 0.000 2.654 474 T HA -0.257 4.269 4.350 0.293 0.000 0.251 474 T C 1.326 176.092 174.700 0.110 0.000 1.163 474 T CA 2.202 64.413 62.100 0.185 0.000 1.136 474 T CB -1.297 67.686 68.868 0.192 0.000 0.839 474 T HN 0.398 nan 8.240 nan 0.000 0.466 475 G N 0.248 109.094 108.800 0.077 0.000 3.452 475 G HA2 0.453 4.589 3.960 0.293 0.000 0.258 475 G HA3 0.453 4.589 3.960 0.293 0.000 0.258 475 G C 1.235 176.158 174.900 0.039 0.000 1.305 475 G CA -0.021 45.107 45.100 0.047 0.000 1.514 475 G HN 1.486 nan 8.290 nan 0.000 0.593 476 G N 0.043 108.878 108.800 0.058 0.000 2.480 476 G HA2 -0.344 3.792 3.960 0.293 0.000 0.246 476 G HA3 -0.344 3.792 3.960 0.293 0.000 0.246 476 G C 0.704 175.642 174.900 0.063 0.000 1.073 476 G CA 0.878 46.011 45.100 0.055 0.000 0.643 476 G HN 0.793 nan 8.290 nan 0.000 0.525 477 K N 0.698 121.111 120.400 0.021 0.000 2.110 477 K HA 0.569 5.065 4.320 0.293 0.000 0.263 477 K C 0.164 176.751 176.600 -0.023 0.000 0.975 477 K CA -0.967 55.283 56.287 -0.061 0.000 0.895 477 K CB 0.622 33.028 32.500 -0.156 0.000 1.060 477 K HN 0.409 nan 8.250 nan 0.000 0.448 478 Y N 0.225 120.547 120.300 0.037 0.000 2.316 478 Y HA 0.509 5.235 4.550 0.293 0.000 0.331 478 Y C -0.515 175.363 175.900 -0.037 0.000 1.083 478 Y CA -0.586 57.519 58.100 0.010 0.000 1.206 478 Y CB 1.151 39.621 38.460 0.017 0.000 1.195 478 Y HN 0.326 nan 8.280 nan 0.000 0.497 479 S N 1.456 117.159 115.700 0.006 0.000 2.615 479 S HA 0.455 5.101 4.470 0.293 0.000 0.269 479 S C -1.826 172.690 174.600 -0.139 0.000 1.161 479 S CA -1.072 57.109 58.200 -0.032 0.000 0.817 479 S CB 0.826 64.024 63.200 -0.003 0.000 1.131 479 S HN 0.557 nan 8.310 nan 0.000 0.467 480 Y N 1.105 121.455 120.300 0.083 0.000 2.323 480 Y HA 0.695 5.419 4.550 0.290 0.000 0.331 480 Y C -0.215 175.790 175.900 0.174 0.000 1.092 480 Y CA -0.715 57.460 58.100 0.125 0.000 1.150 480 Y CB 1.007 39.530 38.460 0.104 0.000 1.200 480 Y HN 0.443 nan 8.280 nan 0.000 0.472 481 L N 4.137 125.509 121.223 0.247 0.000 2.362 481 L HA 0.469 4.985 4.340 0.293 0.000 0.275 481 L C -0.541 176.291 176.870 -0.063 0.000 0.998 481 L CA -1.070 53.815 54.840 0.076 0.000 0.820 481 L CB 1.439 43.441 42.059 -0.096 0.000 1.270 481 L HN 0.554 nan 8.230 nan 0.000 0.415 482 K N 3.779 124.035 120.400 -0.240 0.000 2.383 482 K HA 0.286 4.782 4.320 0.293 0.000 0.286 482 K C 0.303 176.707 176.600 -0.326 0.000 1.051 482 K CA 0.223 56.141 56.287 -0.615 0.000 0.974 482 K CB 0.599 32.789 32.500 -0.517 0.000 0.968 482 K HN 0.661 nan 8.250 nan 0.000 0.475 483 V N 0.841 120.568 119.914 -0.312 0.000 3.276 483 V HA 0.507 4.802 4.120 0.293 0.000 0.319 483 V C 0.338 176.347 176.094 -0.142 0.000 1.427 483 V CA 0.374 62.563 62.300 -0.185 0.000 1.102 483 V CB -0.037 31.679 31.823 -0.177 0.000 1.020 483 V HN 0.885 nan 8.190 nan 0.000 0.456 484 G N 0.013 108.724 108.800 -0.149 0.000 2.333 484 G HA2 0.494 4.630 3.960 0.293 0.000 0.288 484 G HA3 0.494 4.630 3.960 0.293 0.000 0.288 484 G C -1.277 173.629 174.900 0.010 0.000 1.286 484 G CA -0.085 44.958 45.100 -0.096 0.000 0.865 484 G HN 1.264 nan 8.290 nan 0.000 0.506 485 H N -2.588 116.474 119.070 -0.014 0.000 2.967 485 H HA 0.563 5.297 4.556 0.296 0.000 0.318 485 H C -2.331 173.112 175.328 0.192 0.000 1.375 485 H CA -1.174 54.920 56.048 0.077 0.000 1.132 485 H CB 1.423 31.203 29.762 0.030 0.000 1.848 485 H HN 0.950 nan 8.280 nan 0.000 0.524 486 W N 1.261 122.684 121.300 0.206 0.000 2.830 486 W HA 0.648 5.485 4.660 0.295 0.000 0.335 486 W C -0.841 175.823 176.519 0.241 0.000 1.043 486 W CA 0.189 57.632 57.345 0.165 0.000 1.239 486 W CB 1.806 31.361 29.460 0.159 0.000 1.378 486 W HN 0.905 nan 8.180 nan 0.000 0.456 487 A N 2.883 125.554 122.820 -0.248 0.000 1.993 487 A HA 0.229 4.725 4.320 0.293 0.000 0.202 487 A C 1.225 178.351 177.584 -0.764 0.000 1.461 487 A CA 0.961 52.856 52.037 -0.236 0.000 0.824 487 A CB 0.359 19.290 19.000 -0.116 0.000 1.024 487 A HN 0.659 nan 8.150 nan 0.000 0.507 488 E N -1.458 118.101 120.200 -1.069 0.000 2.617 488 E HA 0.102 4.628 4.350 0.293 0.000 0.208 488 E C -0.370 175.657 176.600 -0.956 0.000 0.888 488 E CA 0.755 56.590 56.400 -0.942 0.000 1.485 488 E CB 1.042 30.523 29.700 -0.365 0.000 1.482 488 E HN 0.571 nan 8.360 nan 0.000 0.813 489 T N -0.911 113.095 114.554 -0.913 0.000 2.903 489 T HA 0.503 5.029 4.350 0.293 0.000 0.299 489 T C -0.556 173.817 174.700 -0.545 0.000 1.093 489 T CA -0.905 60.884 62.100 -0.519 0.000 1.002 489 T CB 1.926 70.651 68.868 -0.239 0.000 1.127 489 T HN 0.037 nan 8.240 nan 0.000 0.488 490 L N 1.467 122.604 121.223 -0.144 0.000 2.464 490 L HA 0.719 5.235 4.340 0.293 0.000 0.264 490 L C 0.144 176.885 176.870 -0.215 0.000 1.199 490 L CA 0.805 55.643 54.840 -0.004 0.000 0.818 490 L CB 1.174 43.297 42.059 0.106 0.000 1.102 490 L HN 1.055 nan 8.230 nan 0.000 0.473 491 S N 4.873 120.387 115.700 -0.309 0.000 2.584 491 S HA 0.725 5.371 4.470 0.293 0.000 0.280 491 S C -1.553 172.797 174.600 -0.417 0.000 1.162 491 S CA -0.582 57.361 58.200 -0.428 0.000 0.951 491 S CB 0.239 63.059 63.200 -0.634 0.000 1.108 491 S HN 1.024 nan 8.310 nan 0.000 0.464 492 L N 1.891 122.922 121.223 -0.320 0.000 2.643 492 L HA 0.610 5.126 4.340 0.293 0.000 0.256 492 L C -1.611 175.175 176.870 -0.141 0.000 0.931 492 L CA -0.959 53.752 54.840 -0.214 0.000 0.895 492 L CB 1.881 43.828 42.059 -0.186 0.000 1.430 492 L HN 0.628 nan 8.230 nan 0.000 0.419 493 D N 2.746 123.106 120.400 -0.068 0.000 2.441 493 D HA 0.169 4.984 4.640 0.293 0.000 0.221 493 D C 1.022 177.345 176.300 0.038 0.000 1.156 493 D CA -0.495 53.498 54.000 -0.012 0.000 0.896 493 D CB 2.001 42.800 40.800 -0.003 0.000 1.028 493 D HN 0.449 nan 8.370 nan 0.000 0.509 494 V N 2.431 122.410 119.914 0.108 0.000 2.546 494 V HA -0.282 4.014 4.120 0.293 0.000 0.254 494 V C 1.793 178.013 176.094 0.211 0.000 1.076 494 V CA 1.708 64.158 62.300 0.250 0.000 1.087 494 V CB -0.425 31.637 31.823 0.398 0.000 0.674 494 V HN 0.546 nan 8.190 nan 0.000 0.470 495 D N 0.769 121.258 120.400 0.148 0.000 2.178 495 D HA -0.113 4.702 4.640 0.293 0.000 0.201 495 D C 2.249 178.618 176.300 0.114 0.000 0.980 495 D CA 1.843 55.924 54.000 0.134 0.000 0.842 495 D CB -0.090 40.770 40.800 0.099 0.000 0.948 495 D HN 0.673 nan 8.370 nan 0.000 0.472 496 S N -0.217 115.524 115.700 0.068 0.000 2.593 496 S HA 0.101 4.747 4.470 0.293 0.000 0.217 496 S C 0.944 175.546 174.600 0.003 0.000 0.966 496 S CA -0.342 57.889 58.200 0.051 0.000 0.914 496 S CB -0.128 63.066 63.200 -0.009 0.000 0.776 496 S HN 0.094 nan 8.310 nan 0.000 0.523 497 I N 3.382 123.919 120.570 -0.055 0.000 2.396 497 I HA 0.213 4.559 4.170 0.293 0.000 0.289 497 I C -0.327 175.633 176.117 -0.262 0.000 1.056 497 I CA -0.490 60.623 61.300 -0.311 0.000 1.365 497 I CB 0.324 37.939 38.000 -0.641 0.000 1.407 497 I HN 0.144 nan 8.210 nan 0.000 0.509 498 H N 5.465 124.268 119.070 -0.446 0.000 2.705 498 H HA 0.245 4.976 4.556 0.291 0.000 0.291 498 H C -0.692 174.417 175.328 -0.365 0.000 1.085 498 H CA -0.918 54.966 56.048 -0.273 0.000 1.357 498 H CB 0.249 29.916 29.762 -0.159 0.000 1.419 498 H HN 0.435 nan 8.280 nan 0.000 0.462 499 W N 1.055 122.426 121.300 0.119 0.000 2.166 499 W HA 0.347 5.181 4.660 0.290 0.000 0.364 499 W C 0.764 177.388 176.519 0.175 0.000 1.344 499 W CA -0.793 56.601 57.345 0.081 0.000 1.471 499 W CB 0.644 30.159 29.460 0.092 0.000 1.220 499 W HN 0.332 nan 8.180 nan 0.000 0.666 500 S N 1.121 117.089 115.700 0.448 0.000 2.474 500 S HA 0.447 5.093 4.470 0.293 0.000 0.276 500 S C 0.605 175.382 174.600 0.295 0.000 1.227 500 S CA 0.447 58.890 58.200 0.406 0.000 1.050 500 S CB -0.026 63.327 63.200 0.254 0.000 0.939 500 S HN 1.016 nan 8.310 nan 0.000 0.490 501 R N 3.902 124.560 120.500 0.263 0.000 3.407 501 R HA -0.157 4.359 4.340 0.293 0.000 0.277 501 R C 0.373 176.766 176.300 0.156 0.000 1.119 501 R CA 0.996 57.182 56.100 0.143 0.000 0.750 501 R CB -3.370 26.978 30.300 0.080 0.000 1.258 501 R HN 0.990 nan 8.270 nan 0.000 0.432 502 N N -1.503 117.331 118.700 0.222 0.000 2.608 502 N HA -0.171 4.745 4.740 0.293 0.000 0.246 502 N C -0.124 175.501 175.510 0.192 0.000 1.162 502 N CA 1.919 55.094 53.050 0.208 0.000 0.736 502 N CB -0.580 37.977 38.487 0.116 0.000 1.078 502 N HN 1.377 nan 8.380 nan 0.000 0.554 503 S N -0.391 115.416 115.700 0.179 0.000 2.619 503 S HA 0.287 4.933 4.470 0.293 0.000 0.280 503 S C -0.322 174.196 174.600 -0.137 0.000 1.150 503 S CA -0.649 57.587 58.200 0.060 0.000 0.978 503 S CB 1.920 65.132 63.200 0.021 0.000 1.041 503 S HN 0.124 nan 8.310 nan 0.000 0.485 504 V N 7.620 127.283 119.914 -0.417 0.000 2.479 504 V HA 0.223 4.519 4.120 0.293 0.000 0.284 504 V C -2.187 173.573 176.094 -0.558 0.000 0.981 504 V CA -0.828 60.788 62.300 -1.140 0.000 1.139 504 V CB -0.438 30.946 31.823 -0.732 0.000 0.947 504 V HN 0.796 nan 8.190 nan 0.000 0.468 505 P HA 0.017 nan 4.420 nan 0.000 0.271 505 P C -0.512 176.839 177.300 0.085 0.000 1.197 505 P CA 0.638 63.656 63.100 -0.137 0.000 0.777 505 P CB 0.178 31.766 31.700 -0.187 0.000 0.827 506 T N 1.022 115.616 114.554 0.066 0.000 2.840 506 T HA 0.425 4.951 4.350 0.293 0.000 0.287 506 T C -0.436 174.340 174.700 0.126 0.000 0.991 506 T CA -0.384 61.807 62.100 0.152 0.000 0.964 506 T CB 0.749 69.671 68.868 0.089 0.000 0.954 506 T HN 0.163 nan 8.240 nan 0.000 0.438 507 S N 3.695 119.545 115.700 0.250 0.000 2.279 507 S HA 0.367 5.013 4.470 0.293 0.000 0.176 507 S C -0.785 173.999 174.600 0.307 0.000 1.554 507 S CA -0.570 57.736 58.200 0.177 0.000 1.242 507 S CB 0.063 63.237 63.200 -0.044 0.000 1.163 507 S HN 0.673 nan 8.310 nan 0.000 0.449 508 Q N 0.824 120.781 119.800 0.262 0.000 2.433 508 Q HA 0.374 4.889 4.340 0.293 0.000 0.279 508 Q C 0.758 176.711 176.000 -0.078 0.000 1.105 508 Q CA -0.845 55.106 55.803 0.248 0.000 0.815 508 Q CB 1.427 30.386 28.738 0.369 0.000 1.403 508 Q HN 0.547 nan 8.270 nan 0.000 0.435 509 c N 0.832 119.181 118.600 -0.418 0.000 2.413 509 c HA -0.048 4.698 4.570 0.293 0.000 0.276 509 c C 0.861 174.388 174.090 -0.938 0.000 1.236 509 c CA 0.909 56.517 56.329 -1.202 0.000 1.735 509 c CB -0.234 41.751 42.510 -0.874 0.000 2.031 509 c HN 0.736 nan 8.230 nan 0.000 0.474 510 S N 0.348 115.378 115.700 -1.116 0.000 2.621 510 S HA 0.461 5.107 4.470 0.293 0.000 0.302 510 S C -1.050 173.127 174.600 -0.706 0.000 1.093 510 S CA -0.518 57.023 58.200 -1.098 0.000 1.017 510 S CB 1.428 63.625 63.200 -1.672 0.000 1.077 510 S HN 0.484 nan 8.310 nan 0.000 0.517 511 D N 3.086 123.263 120.400 -0.373 0.000 2.399 511 D HA 0.241 5.056 4.640 0.293 0.000 0.241 511 D C -2.073 174.307 176.300 0.134 0.000 1.133 511 D CA -0.517 53.429 54.000 -0.090 0.000 0.890 511 D CB 0.098 40.856 40.800 -0.070 0.000 1.201 511 D HN 0.201 nan 8.370 nan 0.000 0.432 512 P HA 0.037 nan 4.420 nan 0.000 0.271 512 P C -0.412 177.004 177.300 0.194 0.000 1.218 512 P CA -0.456 62.815 63.100 0.285 0.000 0.780 512 P CB 0.532 32.324 31.700 0.152 0.000 0.901 513 c N 2.166 120.877 118.600 0.185 0.000 2.644 513 c HA 0.392 5.138 4.570 0.293 0.000 0.417 513 c C 1.453 175.563 174.090 0.034 0.000 1.304 513 c CA -0.217 56.173 56.329 0.102 0.000 2.035 513 c CB -0.270 42.273 42.510 0.055 0.000 2.673 513 c HN 0.658 nan 8.230 nan 0.000 0.602 514 A N 6.001 128.835 122.820 0.023 0.000 2.498 514 A HA 0.353 4.849 4.320 0.293 0.000 0.239 514 A C -0.591 176.984 177.584 -0.014 0.000 1.068 514 A CA -0.544 51.496 52.037 0.004 0.000 0.766 514 A CB -0.047 18.955 19.000 0.003 0.000 1.003 514 A HN 0.786 nan 8.150 nan 0.000 0.497 515 P HA -0.159 nan 4.420 nan 0.000 0.208 515 P C 0.819 178.102 177.300 -0.028 0.000 1.203 515 P CA 1.069 64.152 63.100 -0.029 0.000 0.920 515 P CB -0.208 31.479 31.700 -0.022 0.000 0.769 516 N N 0.863 119.554 118.700 -0.016 0.000 2.299 516 N HA -0.220 4.696 4.740 0.293 0.000 0.201 516 N C 0.568 176.063 175.510 -0.025 0.000 0.973 516 N CA 2.179 55.223 53.050 -0.011 0.000 0.927 516 N CB -0.244 38.243 38.487 -0.000 0.000 1.013 516 N HN 0.486 nan 8.380 nan 0.000 0.490 517 E N -2.897 117.281 120.200 -0.037 0.000 2.436 517 E HA 0.176 4.702 4.350 0.293 0.000 0.167 517 E C -0.066 176.496 176.600 -0.063 0.000 0.898 517 E CA -0.011 56.354 56.400 -0.058 0.000 1.354 517 E CB -0.560 29.106 29.700 -0.057 0.000 1.442 517 E HN 0.088 nan 8.360 nan 0.000 0.671 518 M N 1.949 121.521 119.600 -0.047 0.000 2.274 518 M HA 0.432 5.088 4.480 0.293 0.000 0.344 518 M C 0.047 176.312 176.300 -0.057 0.000 1.161 518 M CA -0.403 54.874 55.300 -0.038 0.000 1.126 518 M CB 1.261 33.857 32.600 -0.006 0.000 1.522 518 M HN 0.017 nan 8.290 nan 0.000 0.461 519 K N 1.443 121.817 120.400 -0.043 0.000 2.203 519 K HA 0.398 4.894 4.320 0.293 0.000 0.251 519 K C -0.789 175.806 176.600 -0.009 0.000 0.944 519 K CA -0.877 55.377 56.287 -0.055 0.000 0.829 519 K CB 1.691 34.166 32.500 -0.043 0.000 1.125 519 K HN 0.521 nan 8.250 nan 0.000 0.430 520 N N 3.340 122.010 118.700 -0.050 0.000 2.488 520 N HA 0.126 5.042 4.740 0.293 0.000 0.274 520 N C -1.019 174.570 175.510 0.131 0.000 1.111 520 N CA 0.028 53.059 53.050 -0.032 0.000 0.974 520 N CB 0.559 38.897 38.487 -0.248 0.000 1.089 520 N HN 0.554 nan 8.380 nan 0.000 0.465 521 M N 3.063 122.771 119.600 0.181 0.000 2.142 521 M HA 0.200 4.856 4.480 0.293 0.000 0.299 521 M C -0.736 175.681 176.300 0.195 0.000 0.960 521 M CA -0.683 54.711 55.300 0.156 0.000 0.920 521 M CB 1.768 34.437 32.600 0.115 0.000 1.541 521 M HN 0.300 nan 8.290 nan 0.000 0.429 522 Q N 4.325 124.195 119.800 0.115 0.000 2.314 522 Q HA 0.376 4.892 4.340 0.293 0.000 0.257 522 Q C -1.617 174.424 176.000 0.068 0.000 0.975 522 Q CA -1.216 54.656 55.803 0.114 0.000 0.933 522 Q CB 1.263 30.021 28.738 0.033 0.000 1.195 522 Q HN 0.496 nan 8.270 nan 0.000 0.426 523 P HA 0.029 nan 4.420 nan 0.000 0.224 523 P C 0.663 177.978 177.300 0.026 0.000 1.190 523 P CA 0.430 63.555 63.100 0.041 0.000 0.644 523 P CB 0.201 31.922 31.700 0.036 0.000 0.895 524 G N -0.466 108.347 108.800 0.023 0.000 2.545 524 G HA2 -0.003 4.133 3.960 0.293 0.000 0.212 524 G HA3 -0.003 4.133 3.960 0.293 0.000 0.212 524 G C 0.634 175.546 174.900 0.021 0.000 1.144 524 G CA 0.218 45.327 45.100 0.016 0.000 0.813 524 G HN 0.576 nan 8.290 nan 0.000 0.531 525 D N 0.093 120.513 120.400 0.034 0.000 2.511 525 D HA 0.233 5.049 4.640 0.293 0.000 0.276 525 D C 0.874 177.209 176.300 0.059 0.000 1.220 525 D CA -0.168 53.858 54.000 0.043 0.000 1.077 525 D CB 1.444 42.275 40.800 0.052 0.000 1.126 525 D HN 0.265 nan 8.370 nan 0.000 0.583 526 V N -3.567 116.390 119.914 0.070 0.000 3.085 526 V HA 0.247 4.542 4.120 0.293 0.000 0.345 526 V C 0.699 176.875 176.094 0.137 0.000 1.397 526 V CA -0.511 61.839 62.300 0.082 0.000 1.165 526 V CB -0.777 31.076 31.823 0.049 0.000 1.153 526 V HN 0.639 nan 8.190 nan 0.000 0.495 527 c N -1.163 117.534 118.600 0.162 0.000 2.683 527 c HA 0.393 5.139 4.570 0.293 0.000 0.491 527 c C 1.148 175.365 174.090 0.211 0.000 1.342 527 c CA 0.012 56.465 56.329 0.206 0.000 2.476 527 c CB 0.195 42.816 42.510 0.185 0.000 3.150 527 c HN 0.651 nan 8.230 nan 0.000 0.551 528 c N 1.300 119.959 118.600 0.098 0.000 2.365 528 c HA 0.766 5.511 4.570 0.293 0.000 0.349 528 c C -0.386 173.785 174.090 0.135 0.000 1.191 528 c CA -0.570 55.710 56.329 -0.083 0.000 2.114 528 c CB -0.381 42.026 42.510 -0.172 0.000 2.367 528 c HN 0.802 nan 8.230 nan 0.000 0.530 529 W N 1.271 122.547 121.300 -0.039 0.000 2.988 529 W HA 0.825 5.646 4.660 0.268 0.000 0.355 529 W C -1.504 175.002 176.519 -0.022 0.000 1.233 529 W CA -1.320 56.016 57.345 -0.015 0.000 1.176 529 W CB 0.160 29.628 29.460 0.014 0.000 1.477 529 W HN 0.738 nan 8.180 nan 0.000 0.582 530 I N -0.086 120.642 120.570 0.264 0.000 2.646 530 I HA 0.747 5.092 4.170 0.293 0.000 0.299 530 I C -1.043 175.222 176.117 0.247 0.000 1.036 530 I CA -1.046 60.337 61.300 0.138 0.000 1.074 530 I CB 1.900 39.940 38.000 0.066 0.000 1.258 530 I HN 0.467 nan 8.210 nan 0.000 0.430 531 c N 6.175 124.874 118.600 0.164 0.000 2.264 531 c HA 0.553 5.299 4.570 0.293 0.000 0.324 531 c C 0.141 174.268 174.090 0.062 0.000 1.267 531 c CA -0.485 55.927 56.329 0.139 0.000 1.618 531 c CB -0.069 42.521 42.510 0.132 0.000 2.278 531 c HN 0.433 nan 8.230 nan 0.000 0.499 532 I N 6.820 127.415 120.570 0.042 0.000 2.306 532 I HA 0.281 4.627 4.170 0.293 0.000 0.288 532 I C -1.799 174.308 176.117 -0.017 0.000 1.036 532 I CA -3.022 58.284 61.300 0.010 0.000 1.221 532 I CB 0.617 38.620 38.000 0.005 0.000 1.385 532 I HN 0.359 nan 8.210 nan 0.000 0.472 533 P HA 0.084 nan 4.420 nan 0.000 0.269 533 P C -0.327 176.930 177.300 -0.072 0.000 1.209 533 P CA -0.069 63.005 63.100 -0.042 0.000 0.776 533 P CB 0.953 32.634 31.700 -0.032 0.000 0.876 534 c N 1.873 120.410 118.600 -0.105 0.000 2.345 534 c HA 0.324 5.070 4.570 0.293 0.000 0.370 534 c C 0.749 174.702 174.090 -0.229 0.000 1.209 534 c CA -0.606 55.626 56.329 -0.162 0.000 2.133 534 c CB 0.404 42.806 42.510 -0.180 0.000 2.293 534 c HN 0.538 nan 8.230 nan 0.000 0.544 535 E N 2.567 122.546 120.200 -0.369 0.000 2.415 535 E HA 0.055 4.581 4.350 0.293 0.000 0.262 535 E C -1.411 174.839 176.600 -0.583 0.000 1.038 535 E CA -1.301 54.760 56.400 -0.566 0.000 0.921 535 E CB 0.055 29.062 29.700 -1.155 0.000 0.950 535 E HN 0.437 nan 8.360 nan 0.000 0.438 536 P HA -0.174 nan 4.420 nan 0.000 0.222 536 P C 0.694 177.564 177.300 -0.716 0.000 1.142 536 P CA 1.424 64.368 63.100 -0.259 0.000 0.788 536 P CB -0.146 31.629 31.700 0.125 0.000 0.767 537 Y N -1.423 118.513 120.300 -0.606 0.000 2.493 537 Y HA 0.503 5.229 4.550 0.294 0.000 0.275 537 Y C 0.239 175.859 175.900 -0.468 0.000 1.183 537 Y CA -1.384 56.175 58.100 -0.900 0.000 1.258 537 Y CB -0.724 37.507 38.460 -0.382 0.000 1.108 537 Y HN -0.117 nan 8.280 nan 0.000 0.521 538 E N 1.030 120.936 120.200 -0.490 0.000 2.227 538 E HA 0.357 4.883 4.350 0.293 0.000 0.268 538 E C -1.349 175.170 176.600 -0.134 0.000 0.907 538 E CA -1.280 54.982 56.400 -0.229 0.000 0.786 538 E CB 1.899 31.417 29.700 -0.303 0.000 1.191 538 E HN 0.417 nan 8.360 nan 0.000 0.411 539 Y N -0.478 119.714 120.300 -0.181 0.000 2.650 539 Y HA 0.609 5.335 4.550 0.294 0.000 0.331 539 Y C -1.036 174.802 175.900 -0.104 0.000 1.082 539 Y CA -1.546 56.470 58.100 -0.141 0.000 1.171 539 Y CB 0.611 39.006 38.460 -0.108 0.000 1.326 539 Y HN 0.236 nan 8.280 nan 0.000 0.513 540 L N 2.702 123.791 121.223 -0.223 0.000 2.288 540 L HA 0.267 4.783 4.340 0.293 0.000 0.283 540 L C 0.719 177.364 176.870 -0.375 0.000 1.072 540 L CA -0.325 54.328 54.840 -0.311 0.000 0.862 540 L CB 0.762 42.729 42.059 -0.153 0.000 1.245 540 L HN 0.880 nan 8.230 nan 0.000 0.432 541 V N 1.659 121.201 119.914 -0.619 0.000 2.594 541 V HA -0.136 4.159 4.120 0.293 0.000 0.253 541 V C 0.442 176.463 176.094 -0.122 0.000 1.069 541 V CA 1.654 63.752 62.300 -0.337 0.000 1.082 541 V CB -0.810 30.844 31.823 -0.282 0.000 0.680 541 V HN 0.981 nan 8.190 nan 0.000 0.469 542 D N -3.785 116.523 120.400 -0.154 0.000 2.694 542 D HA 0.088 4.904 4.640 0.293 0.000 0.260 542 D C 0.518 176.655 176.300 -0.271 0.000 1.250 542 D CA -0.429 53.484 54.000 -0.146 0.000 0.763 542 D CB 0.570 41.350 40.800 -0.034 0.000 1.311 542 D HN -0.076 nan 8.370 nan 0.000 0.420 543 E N -0.712 119.191 120.200 -0.495 0.000 2.197 543 E HA -0.245 4.281 4.350 0.293 0.000 0.205 543 E C 0.395 176.583 176.600 -0.687 0.000 1.029 543 E CA 1.839 57.802 56.400 -0.728 0.000 0.828 543 E CB -0.161 28.875 29.700 -1.108 0.000 0.737 543 E HN 0.521 nan 8.360 nan 0.000 0.464 544 F N -1.186 118.681 119.950 -0.138 0.000 2.654 544 F HA 0.353 5.052 4.527 0.286 0.000 0.303 544 F C -0.145 175.586 175.800 -0.114 0.000 1.099 544 F CA -0.466 57.458 58.000 -0.127 0.000 1.270 544 F CB 0.506 39.432 39.000 -0.124 0.000 1.024 544 F HN -0.303 nan 8.300 nan 0.000 0.548 545 T N 0.818 115.393 114.554 0.035 0.000 2.879 545 T HA 0.408 4.933 4.350 0.293 0.000 0.290 545 T C -0.915 173.695 174.700 -0.150 0.000 0.993 545 T CA -0.571 61.511 62.100 -0.031 0.000 0.975 545 T CB 1.470 70.329 68.868 -0.014 0.000 0.981 545 T HN 0.025 nan 8.240 nan 0.000 0.439 546 c N 4.130 122.644 118.600 -0.144 0.000 2.341 546 c HA 0.784 5.530 4.570 0.293 0.000 0.338 546 c C 0.160 174.129 174.090 -0.201 0.000 1.257 546 c CA -0.647 55.557 56.329 -0.208 0.000 1.883 546 c CB 0.175 42.587 42.510 -0.163 0.000 2.334 546 c HN 0.916 nan 8.230 nan 0.000 0.524 547 M N 2.734 122.159 119.600 -0.292 0.000 2.457 547 M HA 0.323 4.979 4.480 0.293 0.000 0.300 547 M C -1.093 175.202 176.300 -0.007 0.000 1.141 547 M CA -0.328 54.876 55.300 -0.161 0.000 0.901 547 M CB 1.611 34.080 32.600 -0.219 0.000 1.687 547 M HN 0.739 nan 8.290 nan 0.000 0.449 548 D N 2.268 122.726 120.400 0.096 0.000 2.417 548 D HA 0.068 4.884 4.640 0.293 0.000 0.250 548 D C 0.536 176.951 176.300 0.191 0.000 1.166 548 D CA 0.062 54.181 54.000 0.198 0.000 0.881 548 D CB 1.024 41.931 40.800 0.177 0.000 1.164 548 D HN 0.689 nan 8.370 nan 0.000 0.467 549 c N 3.677 122.383 118.600 0.178 0.000 2.449 549 c HA 0.313 5.058 4.570 0.293 0.000 0.283 549 c C 1.352 175.474 174.090 0.053 0.000 1.453 549 c CA 0.907 57.294 56.329 0.097 0.000 1.779 549 c CB -1.886 40.606 42.510 -0.030 0.000 1.779 549 c HN 0.924 nan 8.230 nan 0.000 0.546 550 G N 0.871 109.707 108.800 0.060 0.000 2.781 550 G HA2 -0.102 4.034 3.960 0.293 0.000 0.683 550 G HA3 -0.102 4.034 3.960 0.293 0.000 0.683 550 G C -2.627 172.285 174.900 0.019 0.000 1.390 550 G CA -0.672 44.445 45.100 0.028 0.000 0.850 550 G HN 0.181 nan 8.290 nan 0.000 0.557 551 P HA 0.347 nan 4.420 nan 0.000 0.269 551 P C 1.267 178.575 177.300 0.014 0.000 1.209 551 P CA 1.718 64.823 63.100 0.008 0.000 0.776 551 P CB 0.684 32.381 31.700 -0.005 0.000 0.876 552 G N 1.271 110.082 108.800 0.020 0.000 2.257 552 G HA2 -0.252 3.883 3.960 0.293 0.000 0.267 552 G HA3 -0.252 3.883 3.960 0.293 0.000 0.267 552 G C 0.119 175.024 174.900 0.009 0.000 0.984 552 G CA 0.236 45.343 45.100 0.012 0.000 0.626 552 G HN 0.668 nan 8.290 nan 0.000 0.540 553 Q N -1.394 118.417 119.800 0.019 0.000 2.351 553 Q HA 0.657 5.173 4.340 0.293 0.000 0.273 553 Q C -0.858 175.170 176.000 0.047 0.000 1.077 553 Q CA -0.934 54.855 55.803 -0.024 0.000 0.843 553 Q CB 2.301 31.010 28.738 -0.049 0.000 1.367 553 Q HN 0.373 nan 8.270 nan 0.000 0.449 554 W N 2.568 123.614 121.300 -0.423 0.000 3.127 554 W HA 0.351 5.187 4.660 0.295 0.000 0.330 554 W C -2.894 173.390 176.519 -0.392 0.000 1.187 554 W CA -1.935 55.164 57.345 -0.409 0.000 1.198 554 W CB 1.979 31.098 29.460 -0.569 0.000 1.408 554 W HN 0.445 nan 8.180 nan 0.000 0.529 555 P HA 0.029 nan 4.420 nan 0.000 0.271 555 P C 0.181 177.541 177.300 0.100 0.000 1.218 555 P CA 0.452 63.412 63.100 -0.233 0.000 0.780 555 P CB 1.188 32.717 31.700 -0.285 0.000 0.901 556 T N -1.279 113.390 114.554 0.191 0.000 2.868 556 T HA 0.301 4.827 4.350 0.293 0.000 0.292 556 T C 1.653 176.453 174.700 0.166 0.000 1.028 556 T CA -0.040 62.224 62.100 0.275 0.000 1.059 556 T CB 0.382 69.338 68.868 0.147 0.000 0.991 556 T HN 0.416 nan 8.240 nan 0.000 0.531 557 A N 0.826 123.731 122.820 0.142 0.000 1.986 557 A HA -0.152 4.344 4.320 0.293 0.000 0.220 557 A C 1.995 179.615 177.584 0.059 0.000 1.171 557 A CA 2.218 54.314 52.037 0.098 0.000 0.640 557 A CB -1.265 17.773 19.000 0.064 0.000 0.811 557 A HN 1.024 nan 8.150 nan 0.000 0.451 558 D N -2.232 118.197 120.400 0.050 0.000 2.224 558 D HA 0.026 4.842 4.640 0.293 0.000 0.205 558 D C 0.777 177.098 176.300 0.035 0.000 0.965 558 D CA 1.043 55.062 54.000 0.032 0.000 0.852 558 D CB 0.010 40.825 40.800 0.026 0.000 0.947 558 D HN 0.182 nan 8.370 nan 0.000 0.494 559 L N -0.879 120.378 121.223 0.056 0.000 4.937 559 L HA -0.301 4.215 4.340 0.293 0.000 0.422 559 L C 1.681 178.639 176.870 0.147 0.000 1.059 559 L CA 1.034 55.921 54.840 0.079 0.000 1.111 559 L CB -2.131 39.944 42.059 0.027 0.000 2.033 559 L HN 0.217 nan 8.230 nan 0.000 0.708 560 S N -2.184 113.577 115.700 0.102 0.000 2.436 560 S HA 0.464 5.110 4.470 0.293 0.000 0.228 560 S C 1.016 175.692 174.600 0.125 0.000 1.014 560 S CA 0.621 58.891 58.200 0.117 0.000 0.950 560 S CB 0.379 63.608 63.200 0.049 0.000 0.784 560 S HN 0.775 nan 8.310 nan 0.000 0.504 561 G N -0.897 107.894 108.800 -0.015 0.000 2.749 561 G HA2 0.530 4.665 3.960 0.293 0.000 0.300 561 G HA3 0.530 4.665 3.960 0.293 0.000 0.300 561 G C -1.700 172.975 174.900 -0.375 0.000 1.352 561 G CA -0.535 44.386 45.100 -0.297 0.000 0.789 561 G HN 0.361 nan 8.290 nan 0.000 0.509 562 c N 0.123 118.484 118.600 -0.400 0.000 2.507 562 c HA 0.819 5.565 4.570 0.293 0.000 0.319 562 c C -0.735 173.334 174.090 -0.036 0.000 1.208 562 c CA -0.843 55.333 56.329 -0.254 0.000 1.619 562 c CB -0.046 42.259 42.510 -0.341 0.000 2.230 562 c HN 0.738 nan 8.230 nan 0.000 0.492 563 Y N 0.804 121.095 120.300 -0.016 0.000 2.562 563 Y HA 0.604 5.329 4.550 0.292 0.000 0.343 563 Y C -0.161 175.775 175.900 0.061 0.000 1.025 563 Y CA -1.137 56.974 58.100 0.019 0.000 1.082 563 Y CB 0.536 39.019 38.460 0.039 0.000 1.264 563 Y HN 0.552 nan 8.280 nan 0.000 0.478 564 N N 1.930 120.744 118.700 0.190 0.000 2.508 564 N HA 0.253 5.169 4.740 0.293 0.000 0.264 564 N C -0.928 174.658 175.510 0.126 0.000 1.216 564 N CA -0.211 52.894 53.050 0.092 0.000 0.943 564 N CB 1.175 39.718 38.487 0.093 0.000 1.113 564 N HN 0.657 nan 8.380 nan 0.000 0.447 565 L N 2.692 123.930 121.223 0.026 0.000 2.334 565 L HA 0.406 4.921 4.340 0.293 0.000 0.277 565 L C -1.248 175.647 176.870 0.041 0.000 1.075 565 L CA -1.335 53.519 54.840 0.024 0.000 0.804 565 L CB 1.044 43.072 42.059 -0.051 0.000 1.174 565 L HN 0.409 nan 8.230 nan 0.000 0.438 566 P HA 0.417 nan 4.420 nan 0.000 0.338 566 P C -0.792 176.507 177.300 -0.002 0.000 1.308 566 P CA -0.336 62.780 63.100 0.027 0.000 0.753 566 P CB 0.668 32.388 31.700 0.033 0.000 1.579 567 E N 0.000 120.196 120.200 -0.006 0.000 2.725 567 E HA 0.000 4.526 4.350 0.293 0.000 0.291 567 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 567 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 567 E HN 0.000 nan 8.360 nan 0.000 0.440