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 1nj4_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNIKTMIPGV PQIDAESYIL IDYNSGKVLA EQNADVRRDP ASLTKMMTSY DATA SEQUENCE VIGQAMKAGK FKETDLVTIG NXXXXXXXXX XKGSSLMFLK PGMQVPVSQL DATA SEQUENCE IRDINLQSGN DACVAMADFA AGSQDAFVGL MNSYVNALGL KNTHFQTVHG DATA SEQUENCE LDADGQYSSA RDMALIGQAL IRDVPNEYSI YKEKEFTFNG IRQLNRNGLL DATA SEQUENCE WDNSLNVDGI KTGHTDKAGY NLVASATEGQ MRLISAVMGG RTFKGREAES DATA SEQUENCE KKLLTWGFRF FETVNPLKVG KEFASEPVWF GDSDRASLGV DKDVYLTIPR DATA SEQUENCE GRMKDLKASY VLNSSELHAP LQKNQVVGTI NFQLDGKTIE QRPLVVLQEI DATA SEQUENCE PEG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.006 0.000 1.165 3 L CA 0.000 54.844 54.840 0.007 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 N N 1.171 119.875 118.700 0.005 0.000 2.133 4 N HA -0.172 4.514 4.740 -0.090 0.000 0.193 4 N C 1.723 177.234 175.510 0.003 0.000 1.012 4 N CA 2.347 55.399 53.050 0.004 0.000 0.871 4 N CB 0.272 38.763 38.487 0.005 0.000 1.011 4 N HN 0.439 nan 8.380 nan 0.000 0.435 5 I N 1.209 121.781 120.570 0.004 0.000 2.867 5 I HA -0.071 4.045 4.170 -0.090 0.000 0.265 5 I C 1.851 177.968 176.117 0.001 0.000 1.162 5 I CA 0.773 62.076 61.300 0.005 0.000 1.471 5 I CB -0.036 37.969 38.000 0.010 0.000 1.123 5 I HN 0.096 nan 8.210 nan 0.000 0.440 6 K N -0.475 119.926 120.400 0.002 0.000 2.366 6 K HA 0.046 4.312 4.320 -0.090 0.000 0.198 6 K C 1.122 177.721 176.600 -0.002 0.000 1.044 6 K CA 1.455 57.742 56.287 0.000 0.000 0.973 6 K CB -0.575 31.928 32.500 0.005 0.000 0.767 6 K HN 0.370 nan 8.250 nan 0.000 0.475 7 T N -1.153 113.400 114.554 -0.002 0.000 3.182 7 T HA 0.287 4.583 4.350 -0.090 0.000 0.277 7 T C 0.269 174.964 174.700 -0.008 0.000 1.013 7 T CA -0.935 61.165 62.100 -0.001 0.000 0.900 7 T CB -0.396 68.476 68.868 0.006 0.000 1.098 7 T HN 0.290 nan 8.240 nan 0.000 0.543 8 M N 0.669 120.257 119.600 -0.020 0.000 2.250 8 M HA 0.662 5.088 4.480 -0.090 0.000 0.344 8 M C -0.892 175.376 176.300 -0.054 0.000 1.150 8 M CA -0.648 54.633 55.300 -0.031 0.000 1.147 8 M CB 0.228 32.807 32.600 -0.036 0.000 1.498 8 M HN -0.175 nan 8.290 nan 0.000 0.461 9 I N 4.823 125.369 120.570 -0.040 0.000 2.304 9 I HA 0.385 4.502 4.170 -0.090 0.000 0.291 9 I C -1.734 174.334 176.117 -0.081 0.000 1.018 9 I CA -1.732 59.547 61.300 -0.034 0.000 1.260 9 I CB 0.670 38.683 38.000 0.022 0.000 1.390 9 I HN 0.658 nan 8.210 nan 0.000 0.475 10 P HA 0.228 nan 4.420 nan 0.000 0.271 10 P C 0.052 177.345 177.300 -0.010 0.000 1.218 10 P CA -0.397 62.509 63.100 -0.323 0.000 0.780 10 P CB 0.619 31.781 31.700 -0.896 0.000 0.901 11 G N 0.933 109.726 108.800 -0.012 0.000 2.503 11 G HA2 0.410 4.316 3.960 -0.090 0.000 0.257 11 G HA3 0.410 4.316 3.960 -0.090 0.000 0.257 11 G C -0.455 174.495 174.900 0.082 0.000 1.214 11 G CA -0.500 44.628 45.100 0.047 0.000 0.839 11 G HN 0.380 nan 8.290 nan 0.000 0.559 12 V N 3.191 123.043 119.914 -0.104 0.000 2.481 12 V HA 0.271 4.337 4.120 -0.090 0.000 0.286 12 V C -1.611 174.226 176.094 -0.429 0.000 1.042 12 V CA -1.209 60.780 62.300 -0.519 0.000 0.928 12 V CB 1.404 32.988 31.823 -0.398 0.000 0.986 12 V HN 0.634 nan 8.190 nan 0.000 0.462 13 P HA 0.149 nan 4.420 nan 0.000 0.269 13 P C -0.604 176.542 177.300 -0.258 0.000 1.215 13 P CA -0.400 62.503 63.100 -0.328 0.000 0.780 13 P CB 0.321 31.822 31.700 -0.332 0.000 0.898 14 Q N 1.459 121.170 119.800 -0.148 0.000 2.313 14 Q HA 0.243 4.529 4.340 -0.090 0.000 0.266 14 Q C -0.233 175.685 176.000 -0.137 0.000 0.989 14 Q CA 0.235 55.977 55.803 -0.101 0.000 0.890 14 Q CB 0.549 29.256 28.738 -0.052 0.000 1.200 14 Q HN 0.331 nan 8.270 nan 0.000 0.396 15 I N 2.339 122.832 120.570 -0.128 0.000 2.382 15 I HA 0.080 4.196 4.170 -0.090 0.000 0.286 15 I C 0.198 176.300 176.117 -0.026 0.000 1.002 15 I CA -0.840 60.362 61.300 -0.163 0.000 1.135 15 I CB 1.356 39.092 38.000 -0.440 0.000 1.288 15 I HN 0.433 nan 8.210 nan 0.000 0.448 16 D N 6.220 126.605 120.400 -0.025 0.000 2.671 16 D HA 0.483 5.069 4.640 -0.090 0.000 0.228 16 D C -0.168 176.160 176.300 0.046 0.000 1.102 16 D CA 0.267 54.275 54.000 0.014 0.000 1.044 16 D CB 0.084 40.885 40.800 0.003 0.000 1.113 16 D HN 0.670 nan 8.370 nan 0.000 0.480 17 A N 1.468 124.335 122.820 0.079 0.000 2.609 17 A HA 0.408 4.674 4.320 -0.090 0.000 0.291 17 A C 0.838 178.488 177.584 0.111 0.000 1.096 17 A CA -0.570 51.531 52.037 0.106 0.000 0.684 17 A CB 1.136 20.210 19.000 0.123 0.000 1.282 17 A HN 0.103 nan 8.150 nan 0.000 0.412 18 E N 0.232 120.487 120.200 0.091 0.000 2.152 18 E HA 0.005 4.301 4.350 -0.090 0.000 0.192 18 E C 0.599 177.224 176.600 0.042 0.000 0.983 18 E CA 1.639 58.074 56.400 0.059 0.000 0.818 18 E CB 0.082 29.808 29.700 0.044 0.000 0.758 18 E HN 0.802 nan 8.360 nan 0.000 0.467 19 S N -0.724 115.016 115.700 0.067 0.000 2.537 19 S HA 0.547 4.963 4.470 -0.090 0.000 0.271 19 S C -1.030 173.629 174.600 0.098 0.000 1.148 19 S CA -0.997 57.208 58.200 0.008 0.000 0.868 19 S CB 1.393 64.580 63.200 -0.020 0.000 1.115 19 S HN 0.188 nan 8.310 nan 0.000 0.461 20 Y N 0.379 120.673 120.300 -0.010 0.000 2.689 20 Y HA 0.875 5.370 4.550 -0.091 0.000 0.333 20 Y C -1.550 174.338 175.900 -0.020 0.000 1.208 20 Y CA -1.438 56.655 58.100 -0.012 0.000 1.055 20 Y CB 0.882 39.330 38.460 -0.021 0.000 1.304 20 Y HN 0.975 nan 8.280 nan 0.000 0.455 21 I N 2.156 122.876 120.570 0.251 0.000 2.908 21 I HA 0.516 4.632 4.170 -0.090 0.000 0.300 21 I C -2.178 174.043 176.117 0.172 0.000 1.385 21 I CA -1.161 60.228 61.300 0.149 0.000 1.004 21 I CB 2.379 40.392 38.000 0.021 0.000 1.309 21 I HN 0.844 nan 8.210 nan 0.000 0.449 22 L N 8.070 129.370 121.223 0.129 0.000 2.404 22 L HA 0.627 4.913 4.340 -0.090 0.000 0.272 22 L C -1.160 175.709 176.870 -0.001 0.000 0.980 22 L CA -0.564 54.319 54.840 0.071 0.000 0.836 22 L CB 1.574 43.705 42.059 0.121 0.000 1.238 22 L HN 0.553 nan 8.230 nan 0.000 0.408 23 I N 0.471 121.021 120.570 -0.033 0.000 2.892 23 I HA 0.527 4.643 4.170 -0.090 0.000 0.306 23 I C -0.877 175.190 176.117 -0.083 0.000 1.078 23 I CA -0.754 60.506 61.300 -0.067 0.000 1.032 23 I CB 2.332 40.301 38.000 -0.051 0.000 1.229 23 I HN 0.468 nan 8.210 nan 0.000 0.435 24 D N 2.766 123.105 120.400 -0.102 0.000 2.264 24 D HA 0.050 4.636 4.640 -0.090 0.000 0.250 24 D C 0.175 176.441 176.300 -0.058 0.000 1.113 24 D CA -0.206 53.745 54.000 -0.083 0.000 0.871 24 D CB 1.347 42.088 40.800 -0.098 0.000 1.167 24 D HN 0.764 nan 8.370 nan 0.000 0.447 25 Y N 5.551 125.766 120.300 -0.142 0.000 2.224 25 Y HA -0.171 4.323 4.550 -0.093 0.000 0.289 25 Y C 1.542 177.320 175.900 -0.202 0.000 1.146 25 Y CA 1.617 59.621 58.100 -0.160 0.000 1.182 25 Y CB 0.064 38.429 38.460 -0.159 0.000 0.983 25 Y HN 0.425 nan 8.280 nan 0.000 0.524 26 N N -0.529 117.919 118.700 -0.420 0.000 2.251 26 N HA -0.110 4.576 4.740 -0.090 0.000 0.181 26 N C 1.969 177.227 175.510 -0.419 0.000 1.019 26 N CA 1.547 54.179 53.050 -0.697 0.000 0.862 26 N CB -0.263 37.629 38.487 -0.991 0.000 0.992 26 N HN 0.501 nan 8.380 nan 0.000 0.429 27 S N -0.796 114.776 115.700 -0.214 0.000 2.486 27 S HA 0.213 4.629 4.470 -0.090 0.000 0.220 27 S C 1.542 176.075 174.600 -0.111 0.000 1.011 27 S CA 0.884 59.029 58.200 -0.092 0.000 0.921 27 S CB 0.466 63.645 63.200 -0.033 0.000 0.785 27 S HN 0.388 nan 8.310 nan 0.000 0.517 28 G N 1.055 109.771 108.800 -0.141 0.000 2.179 28 G HA2 -0.321 3.586 3.960 -0.090 0.000 0.260 28 G HA3 -0.321 3.586 3.960 -0.090 0.000 0.260 28 G C 0.093 174.939 174.900 -0.090 0.000 0.977 28 G CA 0.377 45.408 45.100 -0.116 0.000 0.641 28 G HN 0.800 nan 8.290 nan 0.000 0.533 29 K N 0.990 121.335 120.400 -0.091 0.000 2.484 29 K HA 0.410 4.676 4.320 -0.090 0.000 0.280 29 K C 0.553 177.085 176.600 -0.113 0.000 1.013 29 K CA 0.027 56.258 56.287 -0.093 0.000 1.029 29 K CB 0.673 33.114 32.500 -0.099 0.000 0.902 29 K HN 0.239 nan 8.250 nan 0.000 0.481 30 V N 8.060 127.918 119.914 -0.093 0.000 2.389 30 V HA 0.060 4.126 4.120 -0.090 0.000 0.264 30 V C 1.216 177.238 176.094 -0.120 0.000 1.049 30 V CA -0.257 61.993 62.300 -0.084 0.000 0.932 30 V CB 0.443 32.236 31.823 -0.050 0.000 1.011 30 V HN 0.755 nan 8.190 nan 0.000 0.475 31 L N 3.531 124.652 121.223 -0.171 0.000 2.209 31 L HA 0.415 4.701 4.340 -0.090 0.000 0.207 31 L C 0.965 177.884 176.870 0.083 0.000 1.094 31 L CA 0.985 55.648 54.840 -0.294 0.000 0.790 31 L CB -0.227 41.516 42.059 -0.527 0.000 0.932 31 L HN 0.740 nan 8.230 nan 0.000 0.447 32 A N 0.571 123.468 122.820 0.127 0.000 2.608 32 A HA 0.653 4.920 4.320 -0.090 0.000 0.292 32 A C -1.396 176.257 177.584 0.114 0.000 1.066 32 A CA -0.526 51.611 52.037 0.168 0.000 0.676 32 A CB 1.520 20.627 19.000 0.178 0.000 1.277 32 A HN 0.212 nan 8.150 nan 0.000 0.413 33 E N 0.152 120.337 120.200 -0.025 0.000 2.388 33 E HA 0.634 4.930 4.350 -0.090 0.000 0.282 33 E C -1.630 174.621 176.600 -0.581 0.000 1.026 33 E CA -0.913 55.292 56.400 -0.325 0.000 0.820 33 E CB 1.527 31.123 29.700 -0.174 0.000 1.226 33 E HN 0.325 nan 8.360 nan 0.000 0.432 34 Q N 1.266 120.523 119.800 -0.906 0.000 2.263 34 Q HA 0.358 4.644 4.340 -0.090 0.000 0.262 34 Q C -1.148 174.626 176.000 -0.377 0.000 0.984 34 Q CA -0.372 55.078 55.803 -0.587 0.000 0.813 34 Q CB 1.403 29.768 28.738 -0.623 0.000 1.299 34 Q HN 0.653 nan 8.270 nan 0.000 0.428 35 N N 1.308 119.882 118.700 -0.210 0.000 2.721 35 N HA -0.260 4.426 4.740 -0.090 0.000 0.249 35 N C 0.207 175.644 175.510 -0.122 0.000 1.072 35 N CA 1.003 53.973 53.050 -0.133 0.000 0.710 35 N CB -0.962 37.466 38.487 -0.098 0.000 0.993 35 N HN 0.669 nan 8.380 nan 0.000 0.547 36 A N -0.509 122.225 122.820 -0.142 0.000 2.121 36 A HA -0.108 4.158 4.320 -0.090 0.000 0.218 36 A C 1.542 179.092 177.584 -0.058 0.000 1.154 36 A CA 1.269 53.244 52.037 -0.103 0.000 0.679 36 A CB 0.161 19.095 19.000 -0.110 0.000 0.795 36 A HN 0.289 nan 8.150 nan 0.000 0.458 37 D N -0.881 119.486 120.400 -0.056 0.000 2.398 37 D HA 0.165 4.751 4.640 -0.090 0.000 0.210 37 D C -0.081 176.197 176.300 -0.036 0.000 1.094 37 D CA 0.034 54.011 54.000 -0.037 0.000 0.839 37 D CB 0.518 41.295 40.800 -0.039 0.000 0.963 37 D HN 0.110 nan 8.370 nan 0.000 0.506 38 V N 2.123 122.011 119.914 -0.042 0.000 2.540 38 V HA -0.016 4.050 4.120 -0.090 0.000 0.297 38 V C 0.926 177.002 176.094 -0.030 0.000 1.024 38 V CA 0.125 62.399 62.300 -0.043 0.000 1.105 38 V CB 0.448 32.246 31.823 -0.041 0.000 0.938 38 V HN -0.076 nan 8.190 nan 0.000 0.482 39 R N 5.625 126.092 120.500 -0.056 0.000 2.316 39 R HA 0.475 4.761 4.340 -0.090 0.000 0.314 39 R C -0.083 176.210 176.300 -0.011 0.000 1.069 39 R CA -0.050 56.023 56.100 -0.046 0.000 0.959 39 R CB 0.566 30.733 30.300 -0.223 0.000 0.987 39 R HN 0.654 nan 8.270 nan 0.000 0.446 40 R N 0.811 121.342 120.500 0.051 0.000 2.836 40 R HA 0.164 4.450 4.340 -0.090 0.000 0.269 40 R C -1.172 175.185 176.300 0.095 0.000 1.010 40 R CA -1.116 55.017 56.100 0.054 0.000 0.930 40 R CB 1.363 31.688 30.300 0.041 0.000 1.218 40 R HN 0.440 nan 8.270 nan 0.000 0.473 41 D N 2.548 122.993 120.400 0.076 0.000 2.325 41 D HA 0.100 4.686 4.640 -0.090 0.000 0.251 41 D C -1.540 174.804 176.300 0.074 0.000 1.196 41 D CA -2.012 52.039 54.000 0.084 0.000 0.866 41 D CB 1.229 42.065 40.800 0.061 0.000 1.101 41 D HN 0.171 nan 8.370 nan 0.000 0.476 42 P HA 0.065 nan 4.420 nan 0.000 0.245 42 P C 0.631 177.990 177.300 0.098 0.000 1.212 42 P CA 0.581 63.744 63.100 0.105 0.000 0.774 42 P CB 0.154 31.944 31.700 0.150 0.000 0.999 43 A N 1.516 124.388 122.820 0.086 0.000 5.395 43 A HA -0.311 3.955 4.320 -0.090 0.000 0.324 43 A C 1.809 179.451 177.584 0.098 0.000 1.813 43 A CA 2.798 54.876 52.037 0.069 0.000 0.714 43 A CB -2.458 16.552 19.000 0.016 0.000 1.374 43 A HN 0.421 nan 8.150 nan 0.000 0.390 44 S N 0.164 115.914 115.700 0.084 0.000 2.607 44 S HA 0.246 4.662 4.470 -0.090 0.000 0.224 44 S C 1.549 176.215 174.600 0.109 0.000 0.969 44 S CA 1.238 59.496 58.200 0.096 0.000 0.927 44 S CB -0.518 62.732 63.200 0.084 0.000 0.772 44 S HN 0.733 nan 8.310 nan 0.000 0.533 45 L N 1.143 122.437 121.223 0.118 0.000 2.265 45 L HA -0.087 4.199 4.340 -0.090 0.000 0.215 45 L C 2.681 179.630 176.870 0.132 0.000 1.117 45 L CA 1.215 56.130 54.840 0.126 0.000 0.782 45 L CB -1.320 40.815 42.059 0.127 0.000 0.914 45 L HN 0.376 nan 8.230 nan 0.000 0.441 46 T N -0.110 114.532 114.554 0.147 0.000 2.737 46 T HA -0.235 4.061 4.350 -0.090 0.000 0.269 46 T C 1.786 176.450 174.700 -0.060 0.000 1.040 46 T CA 1.365 63.507 62.100 0.070 0.000 1.142 46 T CB -0.126 68.804 68.868 0.103 0.000 0.861 46 T HN 0.372 nan 8.240 nan 0.000 0.456 47 K N 0.476 120.897 120.400 0.035 0.000 2.360 47 K HA 0.060 4.326 4.320 -0.090 0.000 0.201 47 K C 2.215 178.876 176.600 0.102 0.000 1.046 47 K CA 0.682 57.003 56.287 0.057 0.000 0.945 47 K CB -0.208 32.342 32.500 0.084 0.000 0.750 47 K HN 0.380 nan 8.250 nan 0.000 0.464 48 M N 0.213 119.875 119.600 0.103 0.000 2.132 48 M HA -0.173 4.254 4.480 -0.090 0.000 0.263 48 M C 2.267 178.626 176.300 0.099 0.000 1.065 48 M CA 1.408 56.785 55.300 0.129 0.000 1.122 48 M CB 0.006 32.655 32.600 0.082 0.000 1.365 48 M HN 0.143 nan 8.290 nan 0.000 0.411 49 M N -0.261 119.334 119.600 -0.008 0.000 2.200 49 M HA -0.105 4.322 4.480 -0.090 0.000 0.265 49 M C 1.779 178.114 176.300 0.059 0.000 1.066 49 M CA 1.882 57.156 55.300 -0.043 0.000 1.127 49 M CB -0.652 31.750 32.600 -0.330 0.000 1.379 49 M HN 0.120 nan 8.290 nan 0.000 0.420 50 T N -0.456 114.140 114.554 0.069 0.000 2.684 50 T HA -0.164 4.132 4.350 -0.090 0.000 0.267 50 T C 1.965 176.854 174.700 0.314 0.000 1.036 50 T CA 2.004 64.278 62.100 0.291 0.000 1.148 50 T CB -0.659 68.303 68.868 0.156 0.000 0.863 50 T HN 0.616 nan 8.240 nan 0.000 0.436 51 S N 0.059 115.895 115.700 0.227 0.000 2.382 51 S HA -0.158 4.258 4.470 -0.090 0.000 0.228 51 S C 1.873 176.602 174.600 0.214 0.000 1.027 51 S CA 1.093 59.432 58.200 0.232 0.000 0.991 51 S CB -0.636 62.741 63.200 0.295 0.000 0.823 51 S HN 0.617 nan 8.310 nan 0.000 0.469 52 Y N 1.751 122.086 120.300 0.059 0.000 2.097 52 Y HA -0.139 4.379 4.550 -0.053 0.000 0.282 52 Y C 2.292 178.113 175.900 -0.133 0.000 1.152 52 Y CA 2.059 60.124 58.100 -0.058 0.000 1.136 52 Y CB -0.492 37.890 38.460 -0.130 0.000 0.975 52 Y HN 0.153 nan 8.280 nan 0.000 0.498 53 V N 0.646 120.529 119.914 -0.053 0.000 2.287 53 V HA -0.355 3.711 4.120 -0.090 0.000 0.248 53 V C 2.313 178.401 176.094 -0.009 0.000 1.053 53 V CA 2.230 64.454 62.300 -0.127 0.000 1.027 53 V CB -0.673 31.014 31.823 -0.226 0.000 0.646 53 V HN 0.470 nan 8.190 nan 0.000 0.447 54 I N 0.642 121.326 120.570 0.190 0.000 2.226 54 I HA -0.182 3.934 4.170 -0.090 0.000 0.245 54 I C 2.610 178.755 176.117 0.048 0.000 1.100 54 I CA 1.726 63.184 61.300 0.263 0.000 1.374 54 I CB -0.932 37.265 38.000 0.327 0.000 1.057 54 I HN 0.415 nan 8.210 nan 0.000 0.413 55 G N -0.070 108.713 108.800 -0.029 0.000 2.440 55 G HA2 -0.239 3.667 3.960 -0.090 0.000 0.218 55 G HA3 -0.239 3.667 3.960 -0.090 0.000 0.218 55 G C 1.584 176.353 174.900 -0.219 0.000 1.154 55 G CA 0.404 45.438 45.100 -0.110 0.000 0.767 55 G HN 0.309 nan 8.290 nan 0.000 0.552 56 Q N 0.373 119.973 119.800 -0.333 0.000 2.079 56 Q HA -0.031 4.255 4.340 -0.090 0.000 0.200 56 Q C 3.052 178.933 176.000 -0.197 0.000 0.974 56 Q CA 1.377 56.990 55.803 -0.317 0.000 0.840 56 Q CB -0.585 27.901 28.738 -0.421 0.000 0.898 56 Q HN 0.455 nan 8.270 nan 0.000 0.430 57 A N 0.984 123.703 122.820 -0.169 0.000 1.883 57 A HA -0.182 4.084 4.320 -0.090 0.000 0.217 57 A C 2.184 179.505 177.584 -0.439 0.000 1.186 57 A CA 1.665 53.572 52.037 -0.218 0.000 0.624 57 A CB -0.557 18.392 19.000 -0.085 0.000 0.822 57 A HN 0.308 nan 8.150 nan 0.000 0.444 58 M N -0.994 118.287 119.600 -0.531 0.000 2.175 58 M HA -0.129 4.297 4.480 -0.090 0.000 0.264 58 M C 2.250 178.392 176.300 -0.263 0.000 1.063 58 M CA 1.839 56.836 55.300 -0.506 0.000 1.119 58 M CB -0.299 32.084 32.600 -0.362 0.000 1.377 58 M HN 0.469 nan 8.290 nan 0.000 0.415 59 K N 0.842 121.123 120.400 -0.198 0.000 2.097 59 K HA -0.099 4.167 4.320 -0.090 0.000 0.206 59 K C 1.727 178.260 176.600 -0.112 0.000 1.049 59 K CA 1.408 57.617 56.287 -0.130 0.000 0.933 59 K CB -0.015 32.413 32.500 -0.121 0.000 0.717 59 K HN 0.291 nan 8.250 nan 0.000 0.442 60 A N 0.131 122.874 122.820 -0.129 0.000 2.206 60 A HA 0.162 4.428 4.320 -0.090 0.000 0.211 60 A C 1.250 178.777 177.584 -0.095 0.000 1.158 60 A CA 0.873 52.854 52.037 -0.093 0.000 0.761 60 A CB -0.392 18.561 19.000 -0.078 0.000 0.801 60 A HN 0.549 nan 8.150 nan 0.000 0.473 61 G N -0.469 108.250 108.800 -0.136 0.000 2.147 61 G HA2 -0.266 3.640 3.960 -0.090 0.000 0.244 61 G HA3 -0.266 3.640 3.960 -0.090 0.000 0.244 61 G C 0.858 175.697 174.900 -0.101 0.000 1.005 61 G CA 0.606 45.640 45.100 -0.110 0.000 0.713 61 G HN 0.339 nan 8.290 nan 0.000 0.515 62 K N -0.835 119.463 120.400 -0.170 0.000 2.148 62 K HA 0.152 4.418 4.320 -0.090 0.000 0.204 62 K C 0.982 177.648 176.600 0.110 0.000 1.050 62 K CA 1.756 58.013 56.287 -0.051 0.000 0.942 62 K CB -0.313 32.178 32.500 -0.015 0.000 0.724 62 K HN 1.046 nan 8.250 nan 0.000 0.446 63 F N -1.156 118.811 119.950 0.028 0.000 2.773 63 F HA 0.448 4.977 4.527 0.004 0.000 0.314 63 F C -1.150 174.708 175.800 0.097 0.000 1.160 63 F CA -1.762 56.292 58.000 0.090 0.000 0.920 63 F CB 0.981 40.101 39.000 0.200 0.000 1.323 63 F HN -0.236 nan 8.300 nan 0.000 0.457 64 K N -0.341 120.259 120.400 0.334 0.000 2.395 64 K HA 0.507 4.773 4.320 -0.090 0.000 0.245 64 K C -0.302 176.429 176.600 0.219 0.000 1.017 64 K CA -0.772 55.623 56.287 0.181 0.000 0.852 64 K CB 2.513 35.071 32.500 0.096 0.000 1.311 64 K HN 0.758 nan 8.250 nan 0.000 0.452 65 E N 0.498 120.772 120.200 0.123 0.000 2.209 65 E HA -0.169 4.127 4.350 -0.090 0.000 0.196 65 E C 1.359 177.991 176.600 0.053 0.000 0.993 65 E CA 2.178 58.630 56.400 0.087 0.000 0.819 65 E CB -0.177 29.547 29.700 0.040 0.000 0.745 65 E HN 0.808 nan 8.360 nan 0.000 0.477 66 T N -0.887 113.700 114.554 0.054 0.000 3.067 66 T HA -0.038 4.258 4.350 -0.090 0.000 0.261 66 T C 0.594 175.308 174.700 0.023 0.000 1.110 66 T CA -0.046 62.070 62.100 0.027 0.000 1.113 66 T CB -0.039 68.845 68.868 0.027 0.000 0.917 66 T HN -0.153 nan 8.240 nan 0.000 0.499 67 D N 1.742 122.182 120.400 0.065 0.000 2.488 67 D HA 0.221 4.808 4.640 -0.090 0.000 0.238 67 D C -0.019 176.229 176.300 -0.085 0.000 1.138 67 D CA 0.070 54.105 54.000 0.058 0.000 0.873 67 D CB 0.565 41.494 40.800 0.215 0.000 1.183 67 D HN 0.341 nan 8.370 nan 0.000 0.458 68 L N 1.878 123.043 121.223 -0.097 0.000 2.312 68 L HA 0.338 4.624 4.340 -0.090 0.000 0.281 68 L C -0.107 176.572 176.870 -0.319 0.000 1.070 68 L CA -0.848 53.887 54.840 -0.174 0.000 0.805 68 L CB 1.251 43.252 42.059 -0.095 0.000 1.174 68 L HN 0.001 nan 8.230 nan 0.000 0.434 69 V N 1.764 121.431 119.914 -0.412 0.000 2.459 69 V HA 0.297 4.363 4.120 -0.090 0.000 0.295 69 V C 0.165 176.126 176.094 -0.222 0.000 1.029 69 V CA -0.534 61.464 62.300 -0.503 0.000 0.874 69 V CB 1.817 33.231 31.823 -0.681 0.000 0.985 69 V HN 0.733 nan 8.190 nan 0.000 0.438 70 T N 6.336 120.815 114.554 -0.125 0.000 2.733 70 T HA 0.443 4.739 4.350 -0.090 0.000 0.294 70 T C 0.131 174.811 174.700 -0.034 0.000 0.956 70 T CA -0.292 61.775 62.100 -0.055 0.000 0.987 70 T CB 0.262 69.120 68.868 -0.017 0.000 0.920 70 T HN 0.286 nan 8.240 nan 0.000 0.470 71 I N 3.356 123.912 120.570 -0.023 0.000 2.692 71 I HA 0.327 4.443 4.170 -0.090 0.000 0.284 71 I C 1.155 177.277 176.117 0.007 0.000 1.159 71 I CA 0.135 61.435 61.300 0.000 0.000 1.423 71 I CB 0.124 38.138 38.000 0.022 0.000 1.380 71 I HN 0.707 nan 8.210 nan 0.000 0.580 72 G N 5.954 114.761 108.800 0.012 0.000 3.209 72 G HA2 0.409 4.315 3.960 -0.090 0.000 0.236 72 G HA3 0.409 4.315 3.960 -0.090 0.000 0.236 72 G C -0.130 174.775 174.900 0.009 0.000 1.329 72 G CA -0.702 44.405 45.100 0.011 0.000 1.015 72 G HN 0.599 nan 8.290 nan 0.000 0.571 85 G N 0.774 109.589 108.800 0.025 0.000 2.471 85 G HA2 -0.172 3.734 3.960 -0.090 0.000 0.219 85 G HA3 -0.172 3.734 3.960 -0.090 0.000 0.219 85 G C 1.229 176.178 174.900 0.083 0.000 1.125 85 G CA 1.178 46.312 45.100 0.056 0.000 0.775 85 G HN 0.428 nan 8.290 nan 0.000 0.548 86 S N -1.060 114.695 115.700 0.091 0.000 2.561 86 S HA 0.251 4.668 4.470 -0.090 0.000 0.225 86 S C 0.944 175.600 174.600 0.093 0.000 0.977 86 S CA 0.361 58.608 58.200 0.078 0.000 0.926 86 S CB 0.246 63.484 63.200 0.063 0.000 0.769 86 S HN 0.149 nan 8.310 nan 0.000 0.533 87 S N 0.549 116.344 115.700 0.159 0.000 2.596 87 S HA 0.522 4.938 4.470 -0.090 0.000 0.318 87 S C 0.251 174.883 174.600 0.052 0.000 1.097 87 S CA -0.794 57.456 58.200 0.084 0.000 1.080 87 S CB 0.730 63.957 63.200 0.045 0.000 0.991 87 S HN 0.410 nan 8.310 nan 0.000 0.471 88 L N 5.204 126.426 121.223 -0.001 0.000 2.749 88 L HA 0.065 4.351 4.340 -0.090 0.000 0.245 88 L C 2.019 178.849 176.870 -0.067 0.000 1.156 88 L CA 0.445 55.284 54.840 -0.002 0.000 0.890 88 L CB -0.282 41.775 42.059 -0.003 0.000 1.036 88 L HN 0.755 nan 8.230 nan 0.000 0.441 89 M N -1.059 118.435 119.600 -0.175 0.000 2.486 89 M HA 0.081 4.507 4.480 -0.090 0.000 0.264 89 M C 0.092 176.161 176.300 -0.385 0.000 1.125 89 M CA 0.618 55.709 55.300 -0.347 0.000 1.144 89 M CB 0.458 32.750 32.600 -0.513 0.000 1.353 89 M HN -0.062 nan 8.290 nan 0.000 0.466 90 F N 1.490 121.413 119.950 -0.044 0.000 2.385 90 F HA 0.341 4.813 4.527 -0.091 0.000 0.336 90 F C -0.258 175.537 175.800 -0.008 0.000 1.100 90 F CA -1.218 56.762 58.000 -0.033 0.000 1.116 90 F CB 0.680 39.666 39.000 -0.022 0.000 1.166 90 F HN -0.129 nan 8.300 nan 0.000 0.511 91 L N 4.602 125.944 121.223 0.198 0.000 2.331 91 L HA 0.198 4.484 4.340 -0.090 0.000 0.278 91 L C 0.106 177.052 176.870 0.126 0.000 1.106 91 L CA -0.647 54.286 54.840 0.154 0.000 0.824 91 L CB 0.473 42.618 42.059 0.142 0.000 1.142 91 L HN 0.456 nan 8.230 nan 0.000 0.443 92 K N 3.913 124.376 120.400 0.104 0.000 2.174 92 K HA 0.470 4.736 4.320 -0.090 0.000 0.275 92 K C -2.625 174.001 176.600 0.044 0.000 1.015 92 K CA -1.902 54.424 56.287 0.066 0.000 0.933 92 K CB 0.325 32.859 32.500 0.057 0.000 1.025 92 K HN 0.230 nan 8.250 nan 0.000 0.463 93 P HA -0.028 nan 4.420 nan 0.000 0.265 93 P C 0.793 178.100 177.300 0.013 0.000 1.193 93 P CA 1.011 64.120 63.100 0.016 0.000 0.765 93 P CB 0.466 32.170 31.700 0.007 0.000 0.823 94 G N 2.174 110.979 108.800 0.008 0.000 2.268 94 G HA2 -0.315 3.591 3.960 -0.090 0.000 0.240 94 G HA3 -0.315 3.591 3.960 -0.090 0.000 0.240 94 G C 0.309 175.208 174.900 -0.002 0.000 1.010 94 G CA 0.069 45.170 45.100 0.003 0.000 0.618 94 G HN 0.601 nan 8.290 nan 0.000 0.516 95 M N 1.890 121.494 119.600 0.006 0.000 2.260 95 M HA 0.306 4.732 4.480 -0.090 0.000 0.348 95 M C 0.178 176.464 176.300 -0.023 0.000 1.342 95 M CA 0.677 55.978 55.300 0.001 0.000 1.040 95 M CB 0.270 32.888 32.600 0.030 0.000 1.810 95 M HN 0.319 nan 8.290 nan 0.000 0.453 96 Q N 4.462 124.235 119.800 -0.045 0.000 2.325 96 Q HA 0.539 4.825 4.340 -0.090 0.000 0.262 96 Q C -1.447 174.486 176.000 -0.111 0.000 0.968 96 Q CA -0.693 55.065 55.803 -0.075 0.000 0.877 96 Q CB 2.165 30.865 28.738 -0.065 0.000 1.253 96 Q HN 0.572 nan 8.270 nan 0.000 0.448 97 V N 3.648 123.475 119.914 -0.145 0.000 2.638 97 V HA 0.383 4.449 4.120 -0.090 0.000 0.306 97 V C -2.391 173.581 176.094 -0.204 0.000 1.052 97 V CA -2.305 59.878 62.300 -0.196 0.000 0.885 97 V CB 1.861 33.566 31.823 -0.197 0.000 0.999 97 V HN 0.640 nan 8.190 nan 0.000 0.424 98 P HA 0.138 nan 4.420 nan 0.000 0.269 98 P C 1.041 178.253 177.300 -0.147 0.000 1.209 98 P CA 0.057 63.068 63.100 -0.149 0.000 0.776 98 P CB 0.829 32.466 31.700 -0.105 0.000 0.876 99 V N 2.010 121.846 119.914 -0.130 0.000 2.332 99 V HA -0.277 3.789 4.120 -0.090 0.000 0.248 99 V C 2.421 178.503 176.094 -0.021 0.000 1.055 99 V CA 2.759 65.014 62.300 -0.075 0.000 1.038 99 V CB -1.524 30.335 31.823 0.060 0.000 0.651 99 V HN 0.757 nan 8.190 nan 0.000 0.450 100 S N -0.133 115.557 115.700 -0.017 0.000 2.380 100 S HA -0.380 4.036 4.470 -0.090 0.000 0.229 100 S C 1.896 176.463 174.600 -0.055 0.000 1.043 100 S CA 2.189 60.372 58.200 -0.029 0.000 1.038 100 S CB -0.531 62.658 63.200 -0.019 0.000 0.872 100 S HN 0.727 nan 8.310 nan 0.000 0.456 101 Q N 0.569 120.342 119.800 -0.045 0.000 2.096 101 Q HA 0.193 4.479 4.340 -0.090 0.000 0.197 101 Q C 2.427 178.497 176.000 0.117 0.000 0.964 101 Q CA 1.197 57.008 55.803 0.014 0.000 0.838 101 Q CB -0.305 28.342 28.738 -0.153 0.000 0.906 101 Q HN 0.556 nan 8.270 nan 0.000 0.444 102 L N 0.961 122.230 121.223 0.076 0.000 2.046 102 L HA -0.178 4.108 4.340 -0.090 0.000 0.208 102 L C 2.485 179.368 176.870 0.021 0.000 1.077 102 L CA 1.045 55.968 54.840 0.137 0.000 0.747 102 L CB -0.637 41.444 42.059 0.036 0.000 0.896 102 L HN 0.359 nan 8.230 nan 0.000 0.432 103 I N -2.704 117.842 120.570 -0.041 0.000 2.546 103 I HA -0.192 3.924 4.170 -0.090 0.000 0.255 103 I C 2.503 178.482 176.117 -0.230 0.000 1.163 103 I CA 1.102 62.351 61.300 -0.084 0.000 1.457 103 I CB -0.402 37.578 38.000 -0.032 0.000 1.092 103 I HN 0.129 nan 8.210 nan 0.000 0.434 104 R N 0.996 121.274 120.500 -0.371 0.000 2.115 104 R HA -0.118 4.168 4.340 -0.090 0.000 0.226 104 R C 1.988 177.851 176.300 -0.729 0.000 1.100 104 R CA 1.524 57.188 56.100 -0.727 0.000 0.980 104 R CB -0.427 29.159 30.300 -1.190 0.000 0.875 104 R HN 0.389 nan 8.270 nan 0.000 0.445 105 D N 1.006 121.171 120.400 -0.393 0.000 2.104 105 D HA -0.140 4.446 4.640 -0.090 0.000 0.194 105 D C 1.701 177.942 176.300 -0.099 0.000 0.994 105 D CA 1.266 55.229 54.000 -0.063 0.000 0.830 105 D CB 0.030 40.854 40.800 0.039 0.000 0.959 105 D HN 0.140 nan 8.370 nan 0.000 0.452 106 I N 0.248 120.753 120.570 -0.107 0.000 2.163 106 I HA -0.231 3.885 4.170 -0.090 0.000 0.240 106 I C 1.952 178.007 176.117 -0.102 0.000 1.081 106 I CA 0.860 62.117 61.300 -0.072 0.000 1.353 106 I CB -0.319 37.656 38.000 -0.041 0.000 1.054 106 I HN -0.019 nan 8.210 nan 0.000 0.407 107 N N 0.630 119.186 118.700 -0.240 0.000 2.216 107 N HA -0.070 4.616 4.740 -0.090 0.000 0.183 107 N C 1.702 177.034 175.510 -0.296 0.000 1.017 107 N CA 1.208 54.002 53.050 -0.428 0.000 0.861 107 N CB -0.231 37.682 38.487 -0.957 0.000 0.986 107 N HN 0.172 nan 8.380 nan 0.000 0.428 108 L N -0.035 121.045 121.223 -0.239 0.000 2.168 108 L HA 0.115 4.401 4.340 -0.090 0.000 0.203 108 L C 1.869 178.767 176.870 0.046 0.000 1.078 108 L CA 1.254 56.051 54.840 -0.071 0.000 0.780 108 L CB -0.348 41.687 42.059 -0.040 0.000 0.939 108 L HN 0.021 nan 8.230 nan 0.000 0.451 109 Q N -1.208 118.615 119.800 0.039 0.000 2.246 109 Q HA 0.196 4.482 4.340 -0.090 0.000 0.222 109 Q C 0.439 176.454 176.000 0.024 0.000 0.851 109 Q CA 0.192 56.032 55.803 0.062 0.000 0.945 109 Q CB 0.647 29.438 28.738 0.088 0.000 1.122 109 Q HN 0.247 nan 8.270 nan 0.000 0.508 110 S N -0.100 115.608 115.700 0.013 0.000 3.631 110 S HA -0.182 4.234 4.470 -0.090 0.000 0.366 110 S C 0.339 174.936 174.600 -0.006 0.000 0.993 110 S CA 0.364 58.576 58.200 0.020 0.000 1.167 110 S CB -1.793 61.438 63.200 0.050 0.000 0.909 110 S HN 0.622 nan 8.310 nan 0.000 0.478 111 G N 0.995 109.773 108.800 -0.037 0.000 2.343 111 G HA2 0.293 4.199 3.960 -0.090 0.000 0.254 111 G HA3 0.293 4.199 3.960 -0.090 0.000 0.254 111 G C 0.817 175.695 174.900 -0.037 0.000 1.277 111 G CA -0.457 44.600 45.100 -0.073 0.000 0.909 111 G HN 0.415 nan 8.290 nan 0.000 0.502 112 N N 1.994 120.671 118.700 -0.038 0.000 2.106 112 N HA -0.112 4.574 4.740 -0.090 0.000 0.188 112 N C 1.639 177.175 175.510 0.043 0.000 1.029 112 N CA 1.175 54.224 53.050 -0.002 0.000 0.848 112 N CB 0.025 38.452 38.487 -0.100 0.000 1.007 112 N HN 0.614 nan 8.380 nan 0.000 0.423 113 D N 1.477 121.892 120.400 0.024 0.000 2.104 113 D HA -0.133 4.453 4.640 -0.090 0.000 0.194 113 D C 1.791 178.110 176.300 0.033 0.000 0.994 113 D CA 1.186 55.218 54.000 0.052 0.000 0.830 113 D CB -0.104 40.735 40.800 0.065 0.000 0.959 113 D HN 0.220 nan 8.370 nan 0.000 0.452 114 A N 0.986 123.810 122.820 0.007 0.000 1.940 114 A HA -0.195 4.071 4.320 -0.090 0.000 0.219 114 A C 2.612 180.183 177.584 -0.023 0.000 1.176 114 A CA 1.259 53.304 52.037 0.014 0.000 0.631 114 A CB -0.954 18.055 19.000 0.016 0.000 0.814 114 A HN 0.338 nan 8.150 nan 0.000 0.446 115 C N -1.361 117.926 119.300 -0.023 0.000 2.432 115 C HA -0.077 4.329 4.460 -0.090 0.000 0.277 115 C C 2.745 177.638 174.990 -0.163 0.000 1.249 115 C CA 1.112 60.078 59.018 -0.087 0.000 1.725 115 C CB -1.282 26.445 27.740 -0.021 0.000 2.028 115 C HN 0.474 nan 8.230 nan 0.000 0.477 116 V N 1.431 121.314 119.914 -0.052 0.000 2.343 116 V HA -0.214 3.852 4.120 -0.090 0.000 0.247 116 V C 2.702 178.749 176.094 -0.079 0.000 1.051 116 V CA 2.237 64.498 62.300 -0.065 0.000 1.036 116 V CB -1.313 30.532 31.823 0.037 0.000 0.654 116 V HN 0.610 nan 8.190 nan 0.000 0.451 117 A N -0.627 122.166 122.820 -0.045 0.000 1.902 117 A HA -0.203 4.063 4.320 -0.090 0.000 0.217 117 A C 2.207 179.757 177.584 -0.057 0.000 1.181 117 A CA 1.954 53.968 52.037 -0.038 0.000 0.623 117 A CB -0.445 18.540 19.000 -0.025 0.000 0.818 117 A HN 0.401 nan 8.150 nan 0.000 0.443 118 M N -0.528 119.013 119.600 -0.098 0.000 2.254 118 M HA -0.010 4.417 4.480 -0.090 0.000 0.265 118 M C 2.443 178.658 176.300 -0.142 0.000 1.066 118 M CA 1.259 56.508 55.300 -0.086 0.000 1.123 118 M CB -1.467 31.090 32.600 -0.071 0.000 1.388 118 M HN 0.493 nan 8.290 nan 0.000 0.425 119 A N 0.463 123.059 122.820 -0.374 0.000 1.877 119 A HA -0.174 4.092 4.320 -0.090 0.000 0.216 119 A C 1.918 179.470 177.584 -0.053 0.000 1.186 119 A CA 1.917 53.638 52.037 -0.527 0.000 0.620 119 A CB -0.714 17.899 19.000 -0.646 0.000 0.822 119 A HN 0.353 nan 8.150 nan 0.000 0.443 120 D N -1.139 119.241 120.400 -0.033 0.000 2.117 120 D HA -0.131 4.455 4.640 -0.090 0.000 0.197 120 D C 1.610 177.949 176.300 0.065 0.000 0.987 120 D CA 1.194 55.214 54.000 0.033 0.000 0.829 120 D CB -0.445 40.373 40.800 0.030 0.000 0.961 120 D HN 0.416 nan 8.370 nan 0.000 0.460 121 F N 1.255 121.140 119.950 -0.109 0.000 2.134 121 F HA -0.111 4.350 4.527 -0.109 0.000 0.299 121 F C 2.136 177.836 175.800 -0.167 0.000 1.097 121 F CA 1.492 59.387 58.000 -0.175 0.000 1.264 121 F CB -0.146 38.677 39.000 -0.296 0.000 1.001 121 F HN -0.058 nan 8.300 nan 0.000 0.479 122 A N -0.911 121.875 122.820 -0.056 0.000 1.984 122 A HA 0.429 4.695 4.320 -0.090 0.000 0.214 122 A C 1.905 179.578 177.584 0.149 0.000 1.173 122 A CA 1.006 53.096 52.037 0.089 0.000 0.673 122 A CB -0.813 18.455 19.000 0.446 0.000 0.830 122 A HN 0.396 nan 8.150 nan 0.000 0.453 123 A N -2.990 119.939 122.820 0.181 0.000 2.551 123 A HA 0.489 4.755 4.320 -0.090 0.000 0.252 123 A C 1.587 179.223 177.584 0.087 0.000 1.199 123 A CA 0.923 53.053 52.037 0.154 0.000 0.972 123 A CB -0.118 19.030 19.000 0.247 0.000 1.153 123 A HN 1.763 nan 8.150 nan 0.000 0.559 124 G N -0.186 108.647 108.800 0.056 0.000 2.383 124 G HA2 -0.158 3.748 3.960 -0.090 0.000 0.229 124 G HA3 -0.158 3.748 3.960 -0.090 0.000 0.229 124 G C 0.498 175.425 174.900 0.044 0.000 1.089 124 G CA 0.702 45.822 45.100 0.033 0.000 0.640 124 G HN 2.149 nan 8.290 nan 0.000 0.510 125 S N -1.193 114.547 115.700 0.067 0.000 2.570 125 S HA 0.650 5.066 4.470 -0.090 0.000 0.270 125 S C 0.460 175.110 174.600 0.084 0.000 1.149 125 S CA 0.448 58.683 58.200 0.058 0.000 0.837 125 S CB 1.642 64.870 63.200 0.046 0.000 1.124 125 S HN 0.269 nan 8.310 nan 0.000 0.465 126 Q N 0.372 120.201 119.800 0.049 0.000 2.084 126 Q HA -0.124 4.162 4.340 -0.090 0.000 0.202 126 Q C 0.726 176.781 176.000 0.091 0.000 0.978 126 Q CA 2.057 57.885 55.803 0.042 0.000 0.844 126 Q CB -0.274 28.455 28.738 -0.016 0.000 0.898 126 Q HN 0.727 nan 8.270 nan 0.000 0.426 127 D N 0.329 120.768 120.400 0.066 0.000 2.144 127 D HA -0.112 4.474 4.640 -0.090 0.000 0.199 127 D C 1.689 178.034 176.300 0.075 0.000 0.984 127 D CA 1.266 55.304 54.000 0.063 0.000 0.834 127 D CB -0.187 40.641 40.800 0.046 0.000 0.955 127 D HN 0.262 nan 8.370 nan 0.000 0.465 128 A N 0.057 122.927 122.820 0.082 0.000 1.930 128 A HA -0.126 4.140 4.320 -0.090 0.000 0.217 128 A C 2.072 179.711 177.584 0.092 0.000 1.175 128 A CA 0.730 52.809 52.037 0.070 0.000 0.627 128 A CB -0.931 18.107 19.000 0.063 0.000 0.815 128 A HN 0.239 nan 8.150 nan 0.000 0.443 129 F N 0.490 120.442 119.950 0.004 0.000 2.134 129 F HA -0.154 4.310 4.527 -0.105 0.000 0.299 129 F C 2.248 178.049 175.800 0.002 0.000 1.097 129 F CA 1.871 59.878 58.000 0.011 0.000 1.264 129 F CB -0.085 38.917 39.000 0.004 0.000 1.001 129 F HN 0.038 nan 8.300 nan 0.000 0.479 130 V N 0.200 120.224 119.914 0.182 0.000 2.407 130 V HA -0.266 3.800 4.120 -0.090 0.000 0.248 130 V C 2.731 178.831 176.094 0.009 0.000 1.055 130 V CA 1.918 64.268 62.300 0.083 0.000 1.049 130 V CB -1.596 30.267 31.823 0.067 0.000 0.662 130 V HN 0.552 nan 8.190 nan 0.000 0.455 131 G N -0.377 108.425 108.800 0.003 0.000 2.440 131 G HA2 -0.233 3.673 3.960 -0.090 0.000 0.218 131 G HA3 -0.233 3.673 3.960 -0.090 0.000 0.218 131 G C 1.589 176.445 174.900 -0.074 0.000 1.154 131 G CA 0.970 46.058 45.100 -0.019 0.000 0.767 131 G HN 0.463 nan 8.290 nan 0.000 0.552 132 L N -0.359 120.781 121.223 -0.138 0.000 2.056 132 L HA -0.037 4.249 4.340 -0.090 0.000 0.207 132 L C 3.118 179.912 176.870 -0.127 0.000 1.078 132 L CA 0.954 55.663 54.840 -0.218 0.000 0.749 132 L CB -0.318 41.560 42.059 -0.301 0.000 0.901 132 L HN 0.269 nan 8.230 nan 0.000 0.433 133 M N -0.454 119.083 119.600 -0.105 0.000 2.080 133 M HA -0.224 4.202 4.480 -0.090 0.000 0.260 133 M C 1.860 178.263 176.300 0.172 0.000 1.068 133 M CA 1.713 57.036 55.300 0.038 0.000 1.109 133 M CB -0.489 32.073 32.600 -0.063 0.000 1.342 133 M HN 0.273 nan 8.290 nan 0.000 0.405 134 N N -0.167 118.597 118.700 0.105 0.000 2.396 134 N HA -0.033 4.653 4.740 -0.090 0.000 0.180 134 N C 1.686 177.223 175.510 0.045 0.000 1.028 134 N CA 0.995 54.103 53.050 0.096 0.000 0.893 134 N CB -0.181 38.336 38.487 0.049 0.000 0.967 134 N HN 0.245 nan 8.380 nan 0.000 0.440 135 S N 0.064 115.740 115.700 -0.040 0.000 2.387 135 S HA -0.014 4.402 4.470 -0.090 0.000 0.226 135 S C 1.677 176.208 174.600 -0.115 0.000 1.026 135 S CA 0.579 58.702 58.200 -0.128 0.000 0.972 135 S CB -0.255 62.784 63.200 -0.268 0.000 0.814 135 S HN 0.426 nan 8.310 nan 0.000 0.477 136 Y N 0.979 121.311 120.300 0.054 0.000 2.314 136 Y HA -0.080 4.423 4.550 -0.078 0.000 0.293 136 Y C 2.456 178.389 175.900 0.057 0.000 1.129 136 Y CA 0.360 58.514 58.100 0.089 0.000 1.201 136 Y CB -0.326 38.240 38.460 0.177 0.000 0.999 136 Y HN 0.034 nan 8.280 nan 0.000 0.541 137 V N 0.630 120.670 119.914 0.208 0.000 2.282 137 V HA -0.373 3.693 4.120 -0.090 0.000 0.249 137 V C 1.946 178.085 176.094 0.075 0.000 1.057 137 V CA 2.230 64.604 62.300 0.123 0.000 1.032 137 V CB -0.563 31.314 31.823 0.091 0.000 0.645 137 V HN 0.533 nan 8.190 nan 0.000 0.447 138 N N -0.271 118.466 118.700 0.062 0.000 2.188 138 N HA -0.106 4.580 4.740 -0.090 0.000 0.184 138 N C 1.889 177.425 175.510 0.043 0.000 1.018 138 N CA 1.296 54.369 53.050 0.038 0.000 0.858 138 N CB -0.102 38.398 38.487 0.022 0.000 0.989 138 N HN 0.490 nan 8.380 nan 0.000 0.426 139 A N 1.125 123.985 122.820 0.066 0.000 1.972 139 A HA -0.039 4.227 4.320 -0.090 0.000 0.219 139 A C 1.993 179.630 177.584 0.089 0.000 1.169 139 A CA 0.875 52.964 52.037 0.087 0.000 0.635 139 A CB -0.393 18.695 19.000 0.146 0.000 0.810 139 A HN 0.206 nan 8.150 nan 0.000 0.446 140 L N -1.159 120.115 121.223 0.084 0.000 2.591 140 L HA 0.184 4.470 4.340 -0.090 0.000 0.228 140 L C 1.584 178.463 176.870 0.014 0.000 1.133 140 L CA 0.447 55.308 54.840 0.035 0.000 0.880 140 L CB -0.205 41.849 42.059 -0.008 0.000 1.033 140 L HN 0.559 nan 8.230 nan 0.000 0.450 141 G N 0.925 109.738 108.800 0.022 0.000 2.198 141 G HA2 -0.282 3.624 3.960 -0.090 0.000 0.260 141 G HA3 -0.282 3.624 3.960 -0.090 0.000 0.260 141 G C 0.202 175.105 174.900 0.006 0.000 1.025 141 G CA -0.175 44.932 45.100 0.011 0.000 0.769 141 G HN 0.259 nan 8.290 nan 0.000 0.507 142 L N -0.216 121.012 121.223 0.009 0.000 2.361 142 L HA 0.305 4.591 4.340 -0.090 0.000 0.278 142 L C 1.365 178.244 176.870 0.014 0.000 1.113 142 L CA -0.458 54.385 54.840 0.005 0.000 0.849 142 L CB 0.745 42.804 42.059 -0.000 0.000 1.155 142 L HN -0.073 nan 8.230 nan 0.000 0.452 143 K N 1.839 122.249 120.400 0.016 0.000 2.367 143 K HA 0.154 4.420 4.320 -0.090 0.000 0.194 143 K C 0.206 176.842 176.600 0.059 0.000 1.027 143 K CA 0.327 56.630 56.287 0.028 0.000 1.075 143 K CB 0.355 32.862 32.500 0.012 0.000 0.845 143 K HN 0.529 nan 8.250 nan 0.000 0.529 144 N N 0.938 119.683 118.700 0.076 0.000 2.588 144 N HA 0.093 4.779 4.740 -0.090 0.000 0.298 144 N C -1.000 174.657 175.510 0.246 0.000 1.718 144 N CA 0.054 53.202 53.050 0.164 0.000 0.888 144 N CB 1.619 40.151 38.487 0.075 0.000 1.389 144 N HN -0.150 nan 8.380 nan 0.000 0.491 145 T N -0.040 114.555 114.554 0.068 0.000 2.921 145 T HA 0.302 4.598 4.350 -0.090 0.000 0.297 145 T C -1.267 173.068 174.700 -0.608 0.000 1.013 145 T CA -0.378 61.529 62.100 -0.321 0.000 0.990 145 T CB 2.401 71.096 68.868 -0.288 0.000 1.023 145 T HN 0.177 nan 8.240 nan 0.000 0.447 146 H N 2.432 120.710 119.070 -1.319 0.000 3.029 146 H HA 0.474 4.977 4.556 -0.088 0.000 0.358 146 H C -1.761 173.002 175.328 -0.941 0.000 1.129 146 H CA -0.609 54.831 56.048 -1.012 0.000 1.230 146 H CB 1.171 30.407 29.762 -0.877 0.000 1.827 146 H HN 0.520 nan 8.280 nan 0.000 0.530 147 F N 2.254 121.731 119.950 -0.790 0.000 2.507 147 F HA 0.304 4.781 4.527 -0.083 0.000 0.327 147 F C 1.374 176.879 175.800 -0.492 0.000 1.068 147 F CA -0.351 57.367 58.000 -0.469 0.000 0.965 147 F CB 2.201 41.052 39.000 -0.249 0.000 1.192 147 F HN 0.536 nan 8.300 nan 0.000 0.476 148 Q N -0.207 119.601 119.800 0.013 0.000 2.471 148 Q HA 0.137 4.423 4.340 -0.090 0.000 0.259 148 Q C 0.073 176.089 176.000 0.026 0.000 0.850 148 Q CA 0.359 56.175 55.803 0.022 0.000 0.981 148 Q CB 1.390 30.175 28.738 0.078 0.000 1.180 148 Q HN 0.807 nan 8.270 nan 0.000 0.571 149 T N -2.467 112.097 114.554 0.016 0.000 2.916 149 T HA 0.343 4.639 4.350 -0.090 0.000 0.292 149 T C 0.842 175.436 174.700 -0.177 0.000 1.064 149 T CA -0.465 61.563 62.100 -0.119 0.000 1.011 149 T CB 1.729 70.488 68.868 -0.182 0.000 1.152 149 T HN -0.033 nan 8.240 nan 0.000 0.510 150 V N -0.545 119.165 119.914 -0.340 0.000 3.461 150 V HA 0.125 4.191 4.120 -0.090 0.000 0.267 150 V C 1.498 177.466 176.094 -0.209 0.000 1.186 150 V CA 1.472 63.634 62.300 -0.230 0.000 1.154 150 V CB -1.698 29.941 31.823 -0.307 0.000 0.802 150 V HN 1.053 nan 8.190 nan 0.000 0.474 151 H N -0.935 118.129 119.070 -0.012 0.000 3.241 151 H HA 0.435 4.937 4.556 -0.090 0.000 0.260 151 H C 1.511 176.853 175.328 0.024 0.000 1.084 151 H CA 0.298 56.343 56.048 -0.004 0.000 1.203 151 H CB 0.797 30.556 29.762 -0.005 0.000 1.524 151 H HN 0.610 nan 8.280 nan 0.000 0.521 152 G N 1.717 110.677 108.800 0.267 0.000 2.212 152 G HA2 -0.241 3.665 3.960 -0.090 0.000 0.255 152 G HA3 -0.241 3.665 3.960 -0.090 0.000 0.255 152 G C 0.149 175.189 174.900 0.233 0.000 1.062 152 G CA 0.549 45.785 45.100 0.227 0.000 0.815 152 G HN 0.319 nan 8.290 nan 0.000 0.497 153 L N -0.575 120.860 121.223 0.355 0.000 2.519 153 L HA 0.404 4.690 4.340 -0.090 0.000 0.194 153 L C 1.130 178.076 176.870 0.127 0.000 1.072 153 L CA 1.293 56.221 54.840 0.146 0.000 0.845 153 L CB 0.176 42.176 42.059 -0.098 0.000 1.138 153 L HN 0.068 nan 8.230 nan 0.000 0.487 154 D N 0.416 120.928 120.400 0.186 0.000 3.071 154 D HA 0.452 5.038 4.640 -0.090 0.000 0.259 154 D C 0.068 176.441 176.300 0.121 0.000 1.331 154 D CA 0.268 54.346 54.000 0.130 0.000 0.861 154 D CB 0.476 41.361 40.800 0.143 0.000 1.059 154 D HN 0.152 nan 8.370 nan 0.000 0.486 155 A N 0.601 123.493 122.820 0.120 0.000 3.365 155 A HA 0.187 4.454 4.320 -0.090 0.000 0.258 155 A C 0.789 178.437 177.584 0.108 0.000 0.964 155 A CA -0.505 51.601 52.037 0.115 0.000 0.988 155 A CB 0.339 19.416 19.000 0.128 0.000 1.193 155 A HN -0.170 nan 8.150 nan 0.000 0.508 156 D N 0.698 121.153 120.400 0.091 0.000 2.280 156 D HA -0.128 4.458 4.640 -0.090 0.000 0.206 156 D C 1.846 178.205 176.300 0.099 0.000 0.988 156 D CA 2.292 56.340 54.000 0.081 0.000 0.886 156 D CB 0.198 41.036 40.800 0.064 0.000 0.914 156 D HN 0.588 nan 8.370 nan 0.000 0.473 157 G N -0.287 108.585 108.800 0.121 0.000 3.088 157 G HA2 -0.042 3.864 3.960 -0.090 0.000 0.217 157 G HA3 -0.042 3.864 3.960 -0.090 0.000 0.217 157 G C 0.368 175.397 174.900 0.216 0.000 1.159 157 G CA -0.299 44.901 45.100 0.166 0.000 0.760 157 G HN 0.343 nan 8.290 nan 0.000 0.550 158 Q N 0.173 120.059 119.800 0.143 0.000 2.361 158 Q HA 0.396 4.683 4.340 -0.090 0.000 0.276 158 Q C -0.832 175.220 176.000 0.087 0.000 1.022 158 Q CA -0.367 55.466 55.803 0.050 0.000 0.898 158 Q CB 0.316 29.114 28.738 0.100 0.000 1.246 158 Q HN 0.485 nan 8.270 nan 0.000 0.410 159 Y N -1.094 119.169 120.300 -0.061 0.000 2.571 159 Y HA 0.796 5.293 4.550 -0.087 0.000 0.341 159 Y C -0.944 174.863 175.900 -0.155 0.000 1.076 159 Y CA -0.961 57.099 58.100 -0.067 0.000 1.029 159 Y CB 1.715 40.151 38.460 -0.040 0.000 1.308 159 Y HN 0.798 nan 8.280 nan 0.000 0.461 160 S N 0.627 116.390 115.700 0.105 0.000 2.929 160 S HA 0.876 5.292 4.470 -0.090 0.000 0.311 160 S C -1.381 173.272 174.600 0.089 0.000 1.213 160 S CA -0.089 58.133 58.200 0.037 0.000 0.908 160 S CB 1.094 64.285 63.200 -0.014 0.000 1.287 160 S HN 1.513 nan 8.310 nan 0.000 0.594 161 S N -0.183 115.549 115.700 0.053 0.000 2.625 161 S HA 0.771 5.187 4.470 -0.090 0.000 0.271 161 S C 0.823 175.441 174.600 0.029 0.000 1.161 161 S CA -0.078 58.144 58.200 0.037 0.000 0.820 161 S CB 0.772 63.985 63.200 0.022 0.000 1.137 161 S HN 1.324 nan 8.310 nan 0.000 0.470 162 A N 1.195 124.026 122.820 0.018 0.000 1.883 162 A HA -0.069 4.197 4.320 -0.090 0.000 0.217 162 A C 2.170 179.762 177.584 0.013 0.000 1.186 162 A CA 1.801 53.852 52.037 0.023 0.000 0.624 162 A CB -0.949 18.058 19.000 0.013 0.000 0.822 162 A HN 0.866 nan 8.150 nan 0.000 0.444 163 R N -0.489 120.007 120.500 -0.006 0.000 2.073 163 R HA -0.179 4.108 4.340 -0.090 0.000 0.234 163 R C 1.479 177.774 176.300 -0.008 0.000 1.134 163 R CA 1.970 58.062 56.100 -0.012 0.000 0.952 163 R CB -0.379 29.907 30.300 -0.023 0.000 0.850 163 R HN 0.445 nan 8.270 nan 0.000 0.433 164 D N -0.100 120.299 120.400 -0.001 0.000 2.144 164 D HA -0.152 4.434 4.640 -0.090 0.000 0.200 164 D C 1.869 178.171 176.300 0.004 0.000 0.978 164 D CA 1.055 55.054 54.000 -0.002 0.000 0.833 164 D CB -0.024 40.777 40.800 0.002 0.000 0.961 164 D HN 0.196 nan 8.370 nan 0.000 0.470 165 M N 0.283 119.896 119.600 0.021 0.000 2.175 165 M HA 0.010 4.436 4.480 -0.090 0.000 0.264 165 M C 2.211 178.515 176.300 0.006 0.000 1.063 165 M CA 0.690 56.010 55.300 0.033 0.000 1.119 165 M CB -0.887 31.747 32.600 0.057 0.000 1.377 165 M HN -0.012 nan 8.290 nan 0.000 0.415 166 A N 0.320 123.142 122.820 0.003 0.000 1.902 166 A HA -0.132 4.135 4.320 -0.090 0.000 0.217 166 A C 2.255 179.820 177.584 -0.032 0.000 1.181 166 A CA 1.269 53.301 52.037 -0.009 0.000 0.623 166 A CB -0.896 18.102 19.000 -0.002 0.000 0.818 166 A HN 0.468 nan 8.150 nan 0.000 0.443 167 L N -0.732 120.468 121.223 -0.038 0.000 2.083 167 L HA -0.153 4.133 4.340 -0.090 0.000 0.209 167 L C 2.432 179.242 176.870 -0.100 0.000 1.083 167 L CA 1.057 55.860 54.840 -0.061 0.000 0.752 167 L CB -0.456 41.571 42.059 -0.054 0.000 0.899 167 L HN 0.379 nan 8.230 nan 0.000 0.433 168 I N -0.318 120.190 120.570 -0.102 0.000 2.315 168 I HA -0.191 3.926 4.170 -0.090 0.000 0.248 168 I C 2.605 178.621 176.117 -0.168 0.000 1.117 168 I CA 1.320 62.514 61.300 -0.177 0.000 1.404 168 I CB -0.707 37.234 38.000 -0.098 0.000 1.071 168 I HN 0.255 nan 8.210 nan 0.000 0.419 169 G N -0.123 108.614 108.800 -0.104 0.000 2.421 169 G HA2 -0.321 3.585 3.960 -0.090 0.000 0.216 169 G HA3 -0.321 3.585 3.960 -0.090 0.000 0.216 169 G C 1.545 176.359 174.900 -0.144 0.000 1.171 169 G CA 0.729 45.757 45.100 -0.122 0.000 0.775 169 G HN 0.409 nan 8.290 nan 0.000 0.543 170 Q N 0.207 119.963 119.800 -0.073 0.000 2.084 170 Q HA -0.053 4.233 4.340 -0.090 0.000 0.202 170 Q C 2.788 178.797 176.000 0.014 0.000 0.978 170 Q CA 1.650 57.470 55.803 0.028 0.000 0.844 170 Q CB -0.333 28.410 28.738 0.009 0.000 0.898 170 Q HN 0.403 nan 8.270 nan 0.000 0.426 171 A N 0.798 123.568 122.820 -0.082 0.000 1.902 171 A HA -0.156 4.110 4.320 -0.090 0.000 0.217 171 A C 2.072 179.709 177.584 0.089 0.000 1.181 171 A CA 1.104 53.101 52.037 -0.067 0.000 0.623 171 A CB -0.710 18.093 19.000 -0.329 0.000 0.818 171 A HN 0.459 nan 8.150 nan 0.000 0.443 172 L N -0.483 120.752 121.223 0.019 0.000 1.970 172 L HA -0.237 4.049 4.340 -0.090 0.000 0.212 172 L C 2.556 179.427 176.870 0.002 0.000 1.071 172 L CA 1.782 56.708 54.840 0.143 0.000 0.751 172 L CB -0.493 41.592 42.059 0.043 0.000 0.889 172 L HN 0.413 nan 8.230 nan 0.000 0.432 173 I N -0.848 119.554 120.570 -0.281 0.000 2.163 173 I HA -0.345 3.771 4.170 -0.090 0.000 0.243 173 I C 2.829 178.892 176.117 -0.090 0.000 1.085 173 I CA 1.437 62.449 61.300 -0.480 0.000 1.347 173 I CB -0.418 37.055 38.000 -0.877 0.000 1.044 173 I HN 0.295 nan 8.210 nan 0.000 0.408 174 R N 0.855 121.419 120.500 0.107 0.000 2.057 174 R HA -0.146 4.140 4.340 -0.090 0.000 0.229 174 R C 1.715 178.075 176.300 0.099 0.000 1.136 174 R CA 1.879 58.085 56.100 0.176 0.000 0.952 174 R CB -0.053 30.331 30.300 0.140 0.000 0.848 174 R HN 0.288 nan 8.270 nan 0.000 0.430 175 D N 0.119 120.585 120.400 0.111 0.000 2.216 175 D HA -0.034 4.552 4.640 -0.090 0.000 0.208 175 D C 0.640 176.948 176.300 0.013 0.000 0.960 175 D CA 0.960 55.006 54.000 0.077 0.000 0.861 175 D CB 0.519 41.402 40.800 0.138 0.000 0.985 175 D HN 0.237 nan 8.370 nan 0.000 0.493 176 V N -1.097 118.835 119.914 0.030 0.000 2.320 176 V HA 0.318 4.384 4.120 -0.090 0.000 0.257 176 V C -2.319 173.819 176.094 0.073 0.000 0.996 176 V CA -1.438 60.862 62.300 -0.001 0.000 0.928 176 V CB 1.524 33.297 31.823 -0.083 0.000 1.169 176 V HN -0.230 nan 8.190 nan 0.000 0.475 177 P HA -0.042 nan 4.420 nan 0.000 0.220 177 P C 1.268 178.637 177.300 0.114 0.000 1.148 177 P CA 1.179 64.343 63.100 0.107 0.000 0.803 177 P CB 0.225 31.966 31.700 0.069 0.000 0.782 178 N N 0.029 118.768 118.700 0.064 0.000 2.216 178 N HA -0.148 4.538 4.740 -0.090 0.000 0.183 178 N C 1.806 177.351 175.510 0.058 0.000 1.017 178 N CA 1.030 54.106 53.050 0.044 0.000 0.861 178 N CB -0.463 38.031 38.487 0.011 0.000 0.986 178 N HN 0.225 nan 8.380 nan 0.000 0.428 179 E N 0.491 120.741 120.200 0.084 0.000 2.047 179 E HA -0.163 4.133 4.350 -0.090 0.000 0.191 179 E C 1.859 178.606 176.600 0.245 0.000 0.987 179 E CA 0.833 57.308 56.400 0.125 0.000 0.799 179 E CB -0.410 29.367 29.700 0.129 0.000 0.752 179 E HN 0.347 nan 8.360 nan 0.000 0.449 180 Y N 0.870 121.262 120.300 0.154 0.000 2.224 180 Y HA -0.176 4.310 4.550 -0.106 0.000 0.289 180 Y C 2.227 178.249 175.900 0.204 0.000 1.146 180 Y CA 1.842 60.059 58.100 0.194 0.000 1.182 180 Y CB -0.430 38.043 38.460 0.022 0.000 0.983 180 Y HN 0.043 nan 8.280 nan 0.000 0.524 181 S N 0.375 116.096 115.700 0.036 0.000 2.420 181 S HA -0.218 4.198 4.470 -0.090 0.000 0.237 181 S C 1.971 176.499 174.600 -0.120 0.000 1.023 181 S CA 1.662 59.823 58.200 -0.065 0.000 0.991 181 S CB -0.556 62.640 63.200 -0.006 0.000 0.792 181 S HN 0.528 nan 8.310 nan 0.000 0.488 182 I N -0.063 120.446 120.570 -0.102 0.000 2.493 182 I HA -0.154 3.962 4.170 -0.090 0.000 0.254 182 I C 1.737 177.705 176.117 -0.249 0.000 1.160 182 I CA 1.054 62.244 61.300 -0.183 0.000 1.445 182 I CB -0.402 37.458 38.000 -0.234 0.000 1.086 182 I HN 0.239 nan 8.210 nan 0.000 0.433 183 Y N 1.681 121.795 120.300 -0.310 0.000 2.403 183 Y HA -0.229 4.256 4.550 -0.107 0.000 0.291 183 Y C 2.330 178.080 175.900 -0.250 0.000 1.143 183 Y CA 1.263 59.187 58.100 -0.293 0.000 1.257 183 Y CB -0.453 37.762 38.460 -0.408 0.000 0.984 183 Y HN 0.279 nan 8.280 nan 0.000 0.550 184 K N 0.474 120.784 120.400 -0.149 0.000 2.444 184 K HA 0.040 4.306 4.320 -0.090 0.000 0.193 184 K C -0.192 176.309 176.600 -0.164 0.000 1.024 184 K CA 0.180 56.376 56.287 -0.152 0.000 1.077 184 K CB -0.098 32.310 32.500 -0.153 0.000 0.833 184 K HN 0.178 nan 8.250 nan 0.000 0.517 185 E N 2.106 122.223 120.200 -0.138 0.000 2.328 185 E HA 0.026 4.322 4.350 -0.090 0.000 0.265 185 E C 0.022 176.564 176.600 -0.095 0.000 1.057 185 E CA -0.104 56.232 56.400 -0.106 0.000 0.916 185 E CB 1.010 30.666 29.700 -0.075 0.000 0.993 185 E HN 0.202 nan 8.360 nan 0.000 0.446 186 K N 2.212 122.524 120.400 -0.146 0.000 2.288 186 K HA -0.038 4.228 4.320 -0.090 0.000 0.201 186 K C 0.583 177.267 176.600 0.139 0.000 1.048 186 K CA 0.801 56.983 56.287 -0.175 0.000 0.956 186 K CB 0.341 32.604 32.500 -0.396 0.000 0.746 186 K HN 0.477 nan 8.250 nan 0.000 0.461 187 E N -0.460 119.822 120.200 0.136 0.000 2.390 187 E HA 0.300 4.596 4.350 -0.090 0.000 0.280 187 E C -1.752 175.005 176.600 0.261 0.000 0.992 187 E CA -0.731 55.790 56.400 0.201 0.000 0.790 187 E CB 1.442 31.229 29.700 0.145 0.000 1.248 187 E HN -0.072 nan 8.360 nan 0.000 0.447 188 F N -0.949 119.026 119.950 0.042 0.000 2.741 188 F HA 0.583 5.065 4.527 -0.075 0.000 0.313 188 F C -1.570 174.263 175.800 0.056 0.000 1.153 188 F CA -0.642 57.379 58.000 0.035 0.000 0.931 188 F CB 1.753 40.770 39.000 0.028 0.000 1.335 188 F HN 0.137 nan 8.300 nan 0.000 0.460 189 T N 2.952 117.375 114.554 -0.218 0.000 2.772 189 T HA 0.398 4.694 4.350 -0.090 0.000 0.288 189 T C -1.528 173.029 174.700 -0.240 0.000 0.994 189 T CA -0.098 61.818 62.100 -0.306 0.000 0.951 189 T CB 0.182 68.993 68.868 -0.096 0.000 0.933 189 T HN 0.531 nan 8.240 nan 0.000 0.447 190 F N 5.085 124.729 119.950 -0.509 0.000 2.371 190 F HA 0.322 4.792 4.527 -0.095 0.000 0.363 190 F C 1.171 176.915 175.800 -0.093 0.000 1.122 190 F CA -0.612 57.298 58.000 -0.149 0.000 1.129 190 F CB 0.240 39.171 39.000 -0.114 0.000 1.173 190 F HN 0.748 nan 8.300 nan 0.000 0.489 191 N N 4.826 123.363 118.700 -0.273 0.000 2.686 191 N HA -0.249 4.437 4.740 -0.090 0.000 0.261 191 N C 0.903 176.380 175.510 -0.055 0.000 1.001 191 N CA 0.695 53.653 53.050 -0.154 0.000 0.764 191 N CB -0.786 37.640 38.487 -0.101 0.000 0.898 191 N HN 1.264 nan 8.380 nan 0.000 0.544 192 G N -0.329 108.434 108.800 -0.062 0.000 2.225 192 G HA2 -0.286 3.620 3.960 -0.090 0.000 0.254 192 G HA3 -0.286 3.620 3.960 -0.090 0.000 0.254 192 G C 0.125 174.999 174.900 -0.043 0.000 0.988 192 G CA 0.551 45.625 45.100 -0.043 0.000 0.625 192 G HN 0.517 nan 8.290 nan 0.000 0.527 193 I N 0.501 121.043 120.570 -0.046 0.000 2.406 193 I HA 0.541 4.657 4.170 -0.090 0.000 0.290 193 I C 0.468 176.502 176.117 -0.139 0.000 0.999 193 I CA -1.253 60.010 61.300 -0.063 0.000 1.124 193 I CB 1.696 39.678 38.000 -0.031 0.000 1.289 193 I HN -0.067 nan 8.210 nan 0.000 0.441 194 R N 4.673 125.097 120.500 -0.126 0.000 2.401 194 R HA 0.275 4.561 4.340 -0.090 0.000 0.299 194 R C -0.733 175.457 176.300 -0.183 0.000 1.064 194 R CA 0.061 56.066 56.100 -0.159 0.000 1.000 194 R CB 0.375 30.628 30.300 -0.078 0.000 0.973 194 R HN 0.439 nan 8.270 nan 0.000 0.438 195 Q N 3.208 122.835 119.800 -0.287 0.000 2.394 195 Q HA 0.404 4.690 4.340 -0.090 0.000 0.273 195 Q C -0.663 175.339 176.000 0.003 0.000 1.089 195 Q CA -0.816 54.874 55.803 -0.187 0.000 0.812 195 Q CB 2.489 31.038 28.738 -0.315 0.000 1.353 195 Q HN 0.481 nan 8.270 nan 0.000 0.438 196 L N 1.291 122.566 121.223 0.086 0.000 2.360 196 L HA 0.392 4.678 4.340 -0.090 0.000 0.271 196 L C 0.607 177.631 176.870 0.256 0.000 1.057 196 L CA -0.872 54.085 54.840 0.194 0.000 0.803 196 L CB 0.786 42.923 42.059 0.131 0.000 1.207 196 L HN 0.493 nan 8.230 nan 0.000 0.445 197 N N 1.265 120.176 118.700 0.351 0.000 2.497 197 N HA 0.058 4.744 4.740 -0.090 0.000 0.268 197 N C 0.642 176.339 175.510 0.311 0.000 1.171 197 N CA 0.164 53.389 53.050 0.292 0.000 0.948 197 N CB 1.006 39.631 38.487 0.230 0.000 1.069 197 N HN 0.489 nan 8.380 nan 0.000 0.460 198 R N 1.578 122.201 120.500 0.204 0.000 2.276 198 R HA -0.019 4.267 4.340 -0.090 0.000 0.203 198 R C 0.082 176.496 176.300 0.191 0.000 1.017 198 R CA 0.187 56.386 56.100 0.165 0.000 1.010 198 R CB -0.081 30.291 30.300 0.121 0.000 0.900 198 R HN 0.431 nan 8.270 nan 0.000 0.469 199 N N 1.169 120.014 118.700 0.242 0.000 2.605 199 N HA 0.014 4.700 4.740 -0.090 0.000 0.258 199 N C 0.903 176.614 175.510 0.336 0.000 1.156 199 N CA -0.161 53.027 53.050 0.230 0.000 1.008 199 N CB 0.891 39.491 38.487 0.188 0.000 1.354 199 N HN 0.153 nan 8.380 nan 0.000 0.509 200 G N 2.566 111.523 108.800 0.262 0.000 2.475 200 G HA2 -0.217 3.689 3.960 -0.090 0.000 0.220 200 G HA3 -0.217 3.689 3.960 -0.090 0.000 0.220 200 G C 1.363 176.475 174.900 0.353 0.000 1.125 200 G CA 0.394 45.666 45.100 0.287 0.000 0.755 200 G HN 0.605 nan 8.290 nan 0.000 0.565 201 L N 0.019 121.372 121.223 0.217 0.000 2.353 201 L HA -0.003 4.283 4.340 -0.090 0.000 0.220 201 L C 2.709 179.672 176.870 0.154 0.000 1.133 201 L CA 0.213 55.150 54.840 0.161 0.000 0.798 201 L CB -0.251 41.871 42.059 0.106 0.000 0.922 201 L HN 0.254 nan 8.230 nan 0.000 0.445 202 L N -1.535 119.779 121.223 0.151 0.000 2.187 202 L HA -0.236 4.051 4.340 -0.090 0.000 0.213 202 L C 2.093 178.893 176.870 -0.116 0.000 1.100 202 L CA 1.289 56.088 54.840 -0.068 0.000 0.765 202 L CB -0.465 41.407 42.059 -0.312 0.000 0.904 202 L HN 0.499 nan 8.230 nan 0.000 0.437 203 W N -0.170 121.138 121.300 0.013 0.000 3.256 203 W HA 0.024 4.632 4.660 -0.087 0.000 0.269 203 W C 0.798 177.321 176.519 0.006 0.000 1.310 203 W CA -0.185 57.165 57.345 0.009 0.000 1.673 203 W CB -0.019 29.446 29.460 0.009 0.000 1.115 203 W HN 0.099 nan 8.180 nan 0.000 0.686 204 D N 1.374 121.884 120.400 0.184 0.000 2.358 204 D HA -0.045 4.541 4.640 -0.090 0.000 0.258 204 D C 0.892 177.232 176.300 0.066 0.000 1.223 204 D CA 0.307 54.374 54.000 0.113 0.000 0.886 204 D CB 0.765 41.619 40.800 0.090 0.000 1.120 204 D HN -0.129 nan 8.370 nan 0.000 0.482 205 N N 1.844 120.578 118.700 0.058 0.000 2.515 205 N HA -0.122 4.564 4.740 -0.090 0.000 0.185 205 N C 1.534 177.051 175.510 0.013 0.000 1.109 205 N CA 0.207 53.275 53.050 0.030 0.000 0.903 205 N CB 0.288 38.794 38.487 0.032 0.000 0.969 205 N HN 0.375 nan 8.380 nan 0.000 0.450 206 S N -0.409 115.303 115.700 0.020 0.000 2.406 206 S HA 0.160 4.576 4.470 -0.090 0.000 0.224 206 S C 0.778 175.376 174.600 -0.003 0.000 1.030 206 S CA 0.175 58.381 58.200 0.010 0.000 0.958 206 S CB 0.263 63.478 63.200 0.025 0.000 0.811 206 S HN 0.080 nan 8.310 nan 0.000 0.489 207 L N 1.263 122.494 121.223 0.012 0.000 2.313 207 L HA 0.501 4.787 4.340 -0.090 0.000 0.268 207 L C -0.744 176.118 176.870 -0.013 0.000 1.010 207 L CA -0.905 53.938 54.840 0.004 0.000 0.814 207 L CB 1.512 43.613 42.059 0.071 0.000 1.304 207 L HN 0.070 nan 8.230 nan 0.000 0.441 208 N N 0.364 119.043 118.700 -0.035 0.000 3.105 208 N HA 0.270 4.956 4.740 -0.090 0.000 0.256 208 N C -1.091 174.428 175.510 0.014 0.000 1.174 208 N CA -0.267 52.764 53.050 -0.032 0.000 1.030 208 N CB 0.914 39.361 38.487 -0.066 0.000 1.305 208 N HN 0.134 nan 8.380 nan 0.000 0.509 209 V N 1.600 121.529 119.914 0.025 0.000 2.498 209 V HA 0.159 4.225 4.120 -0.090 0.000 0.279 209 V C 0.385 176.488 176.094 0.015 0.000 1.048 209 V CA -0.237 62.093 62.300 0.049 0.000 0.967 209 V CB 1.370 33.231 31.823 0.063 0.000 0.988 209 V HN 0.626 nan 8.190 nan 0.000 0.473 210 D N 1.656 122.079 120.400 0.039 0.000 2.582 210 D HA 0.425 5.011 4.640 -0.090 0.000 0.246 210 D C 0.219 176.501 176.300 -0.029 0.000 1.334 210 D CA 0.295 54.288 54.000 -0.012 0.000 0.805 210 D CB 0.906 41.698 40.800 -0.013 0.000 1.087 210 D HN 0.733 nan 8.370 nan 0.000 0.499 211 G N -0.758 108.080 108.800 0.064 0.000 2.441 211 G HA2 0.439 4.345 3.960 -0.090 0.000 0.294 211 G HA3 0.439 4.345 3.960 -0.090 0.000 0.294 211 G C -0.434 174.526 174.900 0.100 0.000 1.393 211 G CA -0.602 44.547 45.100 0.082 0.000 0.796 211 G HN 0.029 nan 8.290 nan 0.000 0.494 212 I N -1.471 119.150 120.570 0.083 0.000 3.990 212 I HA 0.439 4.555 4.170 -0.090 0.000 0.275 212 I C 0.208 176.408 176.117 0.138 0.000 1.157 212 I CA 0.058 61.367 61.300 0.014 0.000 1.338 212 I CB 1.020 38.965 38.000 -0.092 0.000 1.588 212 I HN 0.291 nan 8.210 nan 0.000 0.441 213 K N 1.236 121.710 120.400 0.124 0.000 2.581 213 K HA 0.405 4.671 4.320 -0.090 0.000 0.249 213 K C -0.993 175.689 176.600 0.137 0.000 0.966 213 K CA -0.107 56.278 56.287 0.163 0.000 0.811 213 K CB 2.122 34.715 32.500 0.156 0.000 1.223 213 K HN -0.007 nan 8.250 nan 0.000 0.438 214 T N 1.787 116.428 114.554 0.146 0.000 2.855 214 T HA 0.860 5.156 4.350 -0.090 0.000 0.281 214 T C -0.607 174.180 174.700 0.145 0.000 1.007 214 T CA -0.324 61.861 62.100 0.143 0.000 1.009 214 T CB 1.049 70.001 68.868 0.141 0.000 0.983 214 T HN 0.680 nan 8.240 nan 0.000 0.455 215 G N 2.422 111.313 108.800 0.152 0.000 2.690 215 G HA2 0.600 4.506 3.960 -0.090 0.000 0.291 215 G HA3 0.600 4.506 3.960 -0.090 0.000 0.291 215 G C -1.967 173.030 174.900 0.162 0.000 1.403 215 G CA -0.495 44.688 45.100 0.139 0.000 0.864 215 G HN 0.879 nan 8.290 nan 0.000 0.480 216 H N -0.654 118.414 119.070 -0.003 0.000 2.996 216 H HA 0.763 5.265 4.556 -0.091 0.000 0.368 216 H C -1.816 173.438 175.328 -0.123 0.000 1.185 216 H CA -0.253 55.708 56.048 -0.145 0.000 1.160 216 H CB 2.660 32.239 29.762 -0.304 0.000 1.820 216 H HN 0.690 nan 8.280 nan 0.000 0.547 217 T N 2.754 116.744 114.554 -0.941 0.000 2.942 217 T HA 0.114 4.410 4.350 -0.090 0.000 0.327 217 T C 0.219 174.493 174.700 -0.709 0.000 1.360 217 T CA -0.524 61.252 62.100 -0.541 0.000 1.055 217 T CB 1.394 70.134 68.868 -0.214 0.000 1.261 217 T HN 0.639 nan 8.240 nan 0.000 0.485 218 D N 1.741 121.959 120.400 -0.304 0.000 2.149 218 D HA -0.120 4.466 4.640 -0.090 0.000 0.198 218 D C 2.074 178.290 176.300 -0.141 0.000 0.990 218 D CA 1.212 55.119 54.000 -0.156 0.000 0.839 218 D CB 0.265 41.052 40.800 -0.021 0.000 0.948 218 D HN 0.657 nan 8.370 nan 0.000 0.460 219 K N 0.731 121.058 120.400 -0.121 0.000 2.103 219 K HA 0.038 4.305 4.320 -0.090 0.000 0.204 219 K C 1.749 178.299 176.600 -0.083 0.000 1.052 219 K CA 1.289 57.532 56.287 -0.073 0.000 0.945 219 K CB 0.027 32.504 32.500 -0.040 0.000 0.722 219 K HN -0.005 nan 8.250 nan 0.000 0.443 220 A N 1.226 123.964 122.820 -0.136 0.000 2.303 220 A HA 0.400 4.666 4.320 -0.090 0.000 0.217 220 A C 0.955 178.461 177.584 -0.130 0.000 1.205 220 A CA 0.546 52.522 52.037 -0.101 0.000 0.875 220 A CB -0.190 18.769 19.000 -0.069 0.000 0.910 220 A HN 0.669 nan 8.150 nan 0.000 0.501 221 G N -1.102 107.540 108.800 -0.262 0.000 2.645 221 G HA2 -0.230 3.676 3.960 -0.090 0.000 0.239 221 G HA3 -0.230 3.676 3.960 -0.090 0.000 0.239 221 G C -0.363 174.371 174.900 -0.278 0.000 1.331 221 G CA -0.062 44.906 45.100 -0.220 0.000 0.890 221 G HN 0.458 nan 8.290 nan 0.000 0.572 222 Y N 1.288 121.674 120.300 0.145 0.000 2.299 222 Y HA 0.541 5.037 4.550 -0.091 0.000 0.326 222 Y C 0.918 176.878 175.900 0.100 0.000 1.164 222 Y CA 0.234 58.448 58.100 0.191 0.000 1.234 222 Y CB 1.461 40.029 38.460 0.180 0.000 1.219 222 Y HN 0.643 nan 8.280 nan 0.000 0.497 223 N N 2.470 121.308 118.700 0.229 0.000 2.287 223 N HA 0.608 5.294 4.740 -0.090 0.000 0.289 223 N C -2.190 173.410 175.510 0.149 0.000 1.066 223 N CA -0.697 52.445 53.050 0.154 0.000 0.841 223 N CB 2.315 40.865 38.487 0.104 0.000 1.599 223 N HN 0.396 nan 8.380 nan 0.000 0.476 224 L N 1.571 122.868 121.223 0.123 0.000 2.526 224 L HA 0.627 4.913 4.340 -0.090 0.000 0.263 224 L C -1.963 174.959 176.870 0.087 0.000 0.943 224 L CA -0.647 54.257 54.840 0.107 0.000 0.859 224 L CB 1.907 44.025 42.059 0.099 0.000 1.313 224 L HN 0.343 nan 8.230 nan 0.000 0.406 225 V N 4.520 124.482 119.914 0.080 0.000 2.384 225 V HA 0.950 5.016 4.120 -0.090 0.000 0.287 225 V C 0.216 176.344 176.094 0.058 0.000 1.020 225 V CA 0.125 62.461 62.300 0.060 0.000 0.850 225 V CB 1.072 32.921 31.823 0.044 0.000 0.987 225 V HN 1.020 nan 8.190 nan 0.000 0.436 226 A N 3.735 126.587 122.820 0.053 0.000 2.423 226 A HA 0.942 5.208 4.320 -0.090 0.000 0.304 226 A C -0.472 177.144 177.584 0.054 0.000 1.104 226 A CA -0.626 51.449 52.037 0.063 0.000 0.757 226 A CB 2.209 21.251 19.000 0.070 0.000 1.313 226 A HN 0.711 nan 8.150 nan 0.000 0.423 227 S N -0.805 114.940 115.700 0.076 0.000 2.548 227 S HA 0.786 5.202 4.470 -0.090 0.000 0.276 227 S C -0.737 173.930 174.600 0.111 0.000 1.129 227 S CA 0.257 58.497 58.200 0.066 0.000 0.931 227 S CB 1.390 64.602 63.200 0.020 0.000 1.068 227 S HN 2.099 nan 8.310 nan 0.000 0.480 228 A N 2.276 125.187 122.820 0.153 0.000 2.556 228 A HA 0.935 5.201 4.320 -0.090 0.000 0.294 228 A C -0.299 177.477 177.584 0.321 0.000 1.091 228 A CA -0.615 51.557 52.037 0.225 0.000 0.704 228 A CB 1.577 20.772 19.000 0.325 0.000 1.300 228 A HN 1.041 nan 8.150 nan 0.000 0.406 229 T N -1.654 113.007 114.554 0.178 0.000 2.916 229 T HA 0.803 5.100 4.350 -0.090 0.000 0.292 229 T C -0.838 173.729 174.700 -0.222 0.000 1.064 229 T CA -0.574 61.594 62.100 0.113 0.000 1.011 229 T CB 1.978 70.867 68.868 0.035 0.000 1.152 229 T HN 0.693 nan 8.240 nan 0.000 0.510 230 E N 0.016 120.063 120.200 -0.256 0.000 2.334 230 E HA 0.485 4.781 4.350 -0.090 0.000 0.280 230 E C 0.604 177.127 176.600 -0.128 0.000 0.899 230 E CA 0.098 56.266 56.400 -0.387 0.000 0.813 230 E CB 0.771 29.962 29.700 -0.848 0.000 1.318 230 E HN 1.278 nan 8.360 nan 0.000 0.399 231 G N 3.146 111.894 108.800 -0.087 0.000 2.591 231 G HA2 -0.393 3.513 3.960 -0.090 0.000 0.298 231 G HA3 -0.393 3.513 3.960 -0.090 0.000 0.298 231 G C 0.621 175.527 174.900 0.010 0.000 1.195 231 G CA 0.637 45.721 45.100 -0.026 0.000 0.989 231 G HN 0.511 nan 8.290 nan 0.000 0.551 232 Q N 0.012 119.838 119.800 0.044 0.000 2.319 232 Q HA 0.469 4.755 4.340 -0.090 0.000 0.202 232 Q C 1.363 177.420 176.000 0.095 0.000 0.896 232 Q CA 0.312 56.157 55.803 0.069 0.000 0.942 232 Q CB 0.254 29.046 28.738 0.089 0.000 1.083 232 Q HN 0.589 nan 8.270 nan 0.000 0.510 233 M N 0.799 120.473 119.600 0.123 0.000 2.216 233 M HA 0.263 4.689 4.480 -0.090 0.000 0.356 233 M C -0.730 175.723 176.300 0.255 0.000 1.205 233 M CA -0.142 55.275 55.300 0.195 0.000 1.122 233 M CB 0.656 33.423 32.600 0.279 0.000 1.571 233 M HN -0.130 nan 8.290 nan 0.000 0.464 234 R N 5.603 126.219 120.500 0.194 0.000 2.575 234 R HA 0.637 4.923 4.340 -0.090 0.000 0.293 234 R C -2.157 174.191 176.300 0.081 0.000 0.983 234 R CA -0.598 55.600 56.100 0.164 0.000 0.887 234 R CB 1.377 31.690 30.300 0.022 0.000 1.184 234 R HN 0.836 nan 8.270 nan 0.000 0.445 235 L N 5.143 126.373 121.223 0.011 0.000 2.330 235 L HA 0.631 4.917 4.340 -0.090 0.000 0.271 235 L C -0.428 176.419 176.870 -0.040 0.000 1.013 235 L CA -1.147 53.626 54.840 -0.111 0.000 0.816 235 L CB 2.189 44.019 42.059 -0.381 0.000 1.287 235 L HN 0.560 nan 8.230 nan 0.000 0.435 236 I N 1.152 121.701 120.570 -0.034 0.000 2.466 236 I HA 0.323 4.439 4.170 -0.090 0.000 0.289 236 I C -0.419 175.697 176.117 -0.002 0.000 1.026 236 I CA -0.221 61.071 61.300 -0.012 0.000 1.078 236 I CB 2.206 40.201 38.000 -0.008 0.000 1.249 236 I HN 0.596 nan 8.210 nan 0.000 0.429 237 S N 4.533 120.243 115.700 0.016 0.000 2.503 237 S HA 0.920 5.336 4.470 -0.090 0.000 0.301 237 S C -0.659 173.972 174.600 0.050 0.000 1.087 237 S CA -0.739 57.483 58.200 0.037 0.000 1.042 237 S CB 2.244 65.464 63.200 0.033 0.000 1.043 237 S HN 0.735 nan 8.310 nan 0.000 0.489 238 A N 2.253 125.117 122.820 0.073 0.000 2.353 238 A HA 0.725 4.991 4.320 -0.090 0.000 0.299 238 A C -1.050 176.604 177.584 0.117 0.000 1.089 238 A CA -0.742 51.342 52.037 0.079 0.000 0.736 238 A CB 1.228 20.265 19.000 0.062 0.000 1.195 238 A HN 0.959 nan 8.150 nan 0.000 0.447 239 V N 4.125 124.105 119.914 0.109 0.000 2.407 239 V HA 0.495 4.561 4.120 -0.090 0.000 0.291 239 V C -0.192 175.974 176.094 0.121 0.000 1.018 239 V CA -0.064 62.315 62.300 0.132 0.000 0.842 239 V CB 1.208 33.082 31.823 0.086 0.000 0.996 239 V HN 0.969 nan 8.190 nan 0.000 0.426 240 M N 2.702 122.374 119.600 0.121 0.000 2.528 240 M HA 0.643 5.069 4.480 -0.090 0.000 0.321 240 M C 0.918 177.278 176.300 0.101 0.000 1.153 240 M CA -0.327 55.034 55.300 0.101 0.000 0.951 240 M CB 2.062 34.709 32.600 0.078 0.000 1.705 240 M HN 0.843 nan 8.290 nan 0.000 0.451 241 G N 1.655 110.513 108.800 0.096 0.000 2.246 241 G HA2 -0.167 3.739 3.960 -0.090 0.000 0.273 241 G HA3 -0.167 3.739 3.960 -0.090 0.000 0.273 241 G C 0.259 175.242 174.900 0.139 0.000 1.055 241 G CA -0.011 45.145 45.100 0.094 0.000 0.851 241 G HN 1.177 nan 8.290 nan 0.000 0.500 242 G N -0.888 108.029 108.800 0.195 0.000 2.305 242 G HA2 0.343 4.249 3.960 -0.090 0.000 0.243 242 G HA3 0.343 4.249 3.960 -0.090 0.000 0.243 242 G C 0.924 176.002 174.900 0.297 0.000 1.288 242 G CA 0.125 45.358 45.100 0.221 0.000 0.901 242 G HN 0.555 nan 8.290 nan 0.000 0.516 243 R N 0.246 120.860 120.500 0.191 0.000 2.140 243 R HA 0.069 4.355 4.340 -0.090 0.000 0.213 243 R C 1.328 177.766 176.300 0.230 0.000 1.059 243 R CA 1.321 57.538 56.100 0.195 0.000 1.000 243 R CB 0.140 30.508 30.300 0.113 0.000 0.910 243 R HN 0.677 nan 8.270 nan 0.000 0.455 244 T N -4.054 110.561 114.554 0.101 0.000 2.906 244 T HA 0.196 4.492 4.350 -0.090 0.000 0.295 244 T C 0.415 174.901 174.700 -0.357 0.000 1.075 244 T CA -0.893 61.224 62.100 0.029 0.000 1.005 244 T CB 1.582 70.461 68.868 0.019 0.000 1.136 244 T HN 0.036 nan 8.240 nan 0.000 0.498 245 F N 2.295 122.012 119.950 -0.389 0.000 2.134 245 F HA 0.010 4.483 4.527 -0.090 0.000 0.299 245 F C 2.341 177.911 175.800 -0.385 0.000 1.097 245 F CA 1.729 59.392 58.000 -0.561 0.000 1.264 245 F CB -0.183 38.718 39.000 -0.165 0.000 1.001 245 F HN 0.744 nan 8.300 nan 0.000 0.479 246 K N -0.433 119.891 120.400 -0.126 0.000 2.362 246 K HA 0.083 4.349 4.320 -0.090 0.000 0.200 246 K C 1.853 178.313 176.600 -0.234 0.000 1.046 246 K CA 1.222 57.415 56.287 -0.158 0.000 0.952 246 K CB -0.773 31.728 32.500 0.002 0.000 0.753 246 K HN 0.320 nan 8.250 nan 0.000 0.466 247 G N 2.091 110.734 108.800 -0.263 0.000 3.088 247 G HA2 -0.090 3.816 3.960 -0.090 0.000 0.217 247 G HA3 -0.090 3.816 3.960 -0.090 0.000 0.217 247 G C 1.365 176.116 174.900 -0.249 0.000 1.159 247 G CA -0.203 44.775 45.100 -0.203 0.000 0.760 247 G HN 0.360 nan 8.290 nan 0.000 0.550 248 R N 0.556 120.796 120.500 -0.433 0.000 2.139 248 R HA -0.046 4.240 4.340 -0.090 0.000 0.243 248 R C 1.584 177.782 176.300 -0.169 0.000 1.145 248 R CA 1.860 57.746 56.100 -0.356 0.000 0.976 248 R CB -0.269 29.702 30.300 -0.548 0.000 0.866 248 R HN 0.373 nan 8.270 nan 0.000 0.449 249 E N 0.030 120.121 120.200 -0.181 0.000 2.290 249 E HA 0.173 4.469 4.350 -0.090 0.000 0.199 249 E C 2.018 178.580 176.600 -0.063 0.000 0.912 249 E CA 0.417 56.765 56.400 -0.086 0.000 0.924 249 E CB 0.255 29.909 29.700 -0.077 0.000 0.901 249 E HN 0.411 nan 8.360 nan 0.000 0.487 250 A N 1.825 124.590 122.820 -0.092 0.000 1.908 250 A HA -0.222 4.044 4.320 -0.090 0.000 0.218 250 A C 1.924 179.475 177.584 -0.054 0.000 1.181 250 A CA 1.400 53.400 52.037 -0.063 0.000 0.627 250 A CB -0.325 18.630 19.000 -0.075 0.000 0.818 250 A HN 0.058 nan 8.150 nan 0.000 0.445 251 E N 0.317 120.474 120.200 -0.072 0.000 2.110 251 E HA -0.099 4.197 4.350 -0.090 0.000 0.193 251 E C 2.298 178.849 176.600 -0.080 0.000 0.988 251 E CA 1.455 57.806 56.400 -0.082 0.000 0.804 251 E CB -0.530 29.121 29.700 -0.083 0.000 0.745 251 E HN 0.584 nan 8.360 nan 0.000 0.458 252 S N 0.839 116.512 115.700 -0.044 0.000 2.395 252 S HA -0.077 4.339 4.470 -0.090 0.000 0.225 252 S C 1.877 176.484 174.600 0.010 0.000 1.027 252 S CA 0.925 59.113 58.200 -0.020 0.000 0.965 252 S CB 0.037 63.245 63.200 0.012 0.000 0.812 252 S HN 0.227 nan 8.310 nan 0.000 0.482 253 K N 1.927 122.338 120.400 0.018 0.000 2.063 253 K HA -0.145 4.121 4.320 -0.090 0.000 0.208 253 K C 2.141 178.780 176.600 0.065 0.000 1.048 253 K CA 1.460 57.778 56.287 0.051 0.000 0.928 253 K CB -0.146 32.378 32.500 0.039 0.000 0.713 253 K HN 0.174 nan 8.250 nan 0.000 0.442 254 K N 0.326 120.743 120.400 0.029 0.000 2.032 254 K HA -0.182 4.084 4.320 -0.090 0.000 0.209 254 K C 2.163 178.811 176.600 0.080 0.000 1.048 254 K CA 1.405 57.717 56.287 0.042 0.000 0.927 254 K CB -0.178 32.310 32.500 -0.021 0.000 0.712 254 K HN 0.117 nan 8.250 nan 0.000 0.441 255 L N 1.372 122.597 121.223 0.003 0.000 2.017 255 L HA -0.122 4.164 4.340 -0.090 0.000 0.208 255 L C 1.988 178.958 176.870 0.167 0.000 1.073 255 L CA 1.528 56.379 54.840 0.017 0.000 0.745 255 L CB -0.435 41.548 42.059 -0.126 0.000 0.894 255 L HN 0.241 nan 8.230 nan 0.000 0.432 256 L N -1.562 119.728 121.223 0.112 0.000 2.046 256 L HA -0.214 4.072 4.340 -0.090 0.000 0.208 256 L C 2.328 179.315 176.870 0.195 0.000 1.077 256 L CA 1.660 56.554 54.840 0.091 0.000 0.747 256 L CB -0.967 41.172 42.059 0.132 0.000 0.896 256 L HN 0.245 nan 8.230 nan 0.000 0.432 257 T N -1.327 113.382 114.554 0.259 0.000 2.746 257 T HA -0.261 4.035 4.350 -0.090 0.000 0.267 257 T C 1.354 176.228 174.700 0.290 0.000 1.039 257 T CA 1.646 63.918 62.100 0.287 0.000 1.142 257 T CB -0.372 68.615 68.868 0.199 0.000 0.866 257 T HN 0.520 nan 8.240 nan 0.000 0.444 258 W N 1.819 123.197 121.300 0.130 0.000 2.358 258 W HA -0.034 4.572 4.660 -0.091 0.000 0.303 258 W C 2.391 179.075 176.519 0.275 0.000 1.208 258 W CA 1.219 58.694 57.345 0.216 0.000 1.274 258 W CB -0.845 28.749 29.460 0.224 0.000 1.138 258 W HN 0.239 nan 8.180 nan 0.000 0.515 259 G N 0.006 109.006 108.800 0.333 0.000 2.446 259 G HA2 -0.329 3.577 3.960 -0.090 0.000 0.217 259 G HA3 -0.329 3.577 3.960 -0.090 0.000 0.217 259 G C 1.471 176.362 174.900 -0.015 0.000 1.168 259 G CA 1.193 46.346 45.100 0.089 0.000 0.771 259 G HN 0.379 nan 8.290 nan 0.000 0.551 260 F N 0.355 120.343 119.950 0.063 0.000 2.234 260 F HA 0.060 4.532 4.527 -0.092 0.000 0.299 260 F C 2.827 178.554 175.800 -0.121 0.000 1.087 260 F CA 1.147 59.145 58.000 -0.003 0.000 1.340 260 F CB -0.008 38.991 39.000 -0.001 0.000 1.031 260 F HN 0.027 nan 8.300 nan 0.000 0.500 261 R N 0.019 120.474 120.500 -0.076 0.000 2.075 261 R HA -0.133 4.153 4.340 -0.090 0.000 0.232 261 R C 1.543 177.434 176.300 -0.682 0.000 1.126 261 R CA 1.772 57.604 56.100 -0.447 0.000 0.963 261 R CB -0.341 29.526 30.300 -0.722 0.000 0.858 261 R HN 0.248 nan 8.270 nan 0.000 0.435 262 F N -1.534 118.179 119.950 -0.395 0.000 2.731 262 F HA 0.298 4.771 4.527 -0.090 0.000 0.298 262 F C -0.106 175.190 175.800 -0.840 0.000 1.106 262 F CA -0.437 57.151 58.000 -0.687 0.000 1.329 262 F CB 0.572 38.920 39.000 -1.087 0.000 1.100 262 F HN -0.148 nan 8.300 nan 0.000 0.592 263 F N -0.166 119.718 119.950 -0.111 0.000 2.593 263 F HA 0.471 4.944 4.527 -0.089 0.000 0.320 263 F C -0.275 175.512 175.800 -0.022 0.000 1.060 263 F CA -1.279 56.680 58.000 -0.069 0.000 0.940 263 F CB 1.601 40.540 39.000 -0.102 0.000 1.268 263 F HN -0.348 nan 8.300 nan 0.000 0.475 264 E N 0.348 120.668 120.200 0.201 0.000 2.292 264 E HA 0.456 4.752 4.350 -0.090 0.000 0.272 264 E C -1.709 174.969 176.600 0.130 0.000 0.881 264 E CA -0.622 55.861 56.400 0.138 0.000 0.754 264 E CB 2.116 31.867 29.700 0.085 0.000 1.201 264 E HN 0.611 nan 8.360 nan 0.000 0.425 265 T N 2.922 117.550 114.554 0.122 0.000 2.758 265 T HA 0.412 4.708 4.350 -0.090 0.000 0.285 265 T C -0.330 174.444 174.700 0.124 0.000 0.981 265 T CA -0.574 61.596 62.100 0.115 0.000 0.965 265 T CB 0.887 69.821 68.868 0.110 0.000 0.927 265 T HN 0.373 nan 8.240 nan 0.000 0.448 266 V N 1.544 121.517 119.914 0.099 0.000 2.881 266 V HA 0.779 4.845 4.120 -0.090 0.000 0.316 266 V C -0.279 175.827 176.094 0.020 0.000 1.070 266 V CA -1.154 61.184 62.300 0.064 0.000 0.976 266 V CB 2.040 33.880 31.823 0.030 0.000 1.038 266 V HN 0.699 nan 8.190 nan 0.000 0.446 267 N N 2.952 121.621 118.700 -0.051 0.000 2.841 267 N HA 0.487 5.173 4.740 -0.090 0.000 0.257 267 N C -1.438 173.964 175.510 -0.181 0.000 1.396 267 N CA -1.908 50.984 53.050 -0.263 0.000 0.823 267 N CB 1.213 39.519 38.487 -0.301 0.000 1.162 267 N HN 0.579 nan 8.380 nan 0.000 0.503 268 P HA -0.005 nan 4.420 nan 0.000 0.220 268 P C -0.354 176.979 177.300 0.056 0.000 1.148 268 P CA 0.527 63.623 63.100 -0.007 0.000 0.803 268 P CB 0.678 32.399 31.700 0.035 0.000 0.782 269 L N -1.082 120.116 121.223 -0.042 0.000 2.516 269 L HA 0.420 4.706 4.340 -0.090 0.000 0.267 269 L C -0.759 176.061 176.870 -0.084 0.000 0.957 269 L CA -0.906 53.946 54.840 0.020 0.000 0.860 269 L CB 2.049 44.178 42.059 0.117 0.000 1.265 269 L HN -0.328 nan 8.230 nan 0.000 0.403 270 K N 2.943 123.313 120.400 -0.051 0.000 2.098 270 K HA 0.575 4.841 4.320 -0.090 0.000 0.258 270 K C -0.777 175.805 176.600 -0.029 0.000 0.973 270 K CA -0.988 55.258 56.287 -0.069 0.000 0.898 270 K CB 1.939 34.414 32.500 -0.042 0.000 1.057 270 K HN 0.414 nan 8.250 nan 0.000 0.447 271 V N 2.039 121.935 119.914 -0.030 0.000 2.617 271 V HA 0.012 4.078 4.120 -0.090 0.000 0.304 271 V C 1.352 177.446 176.094 0.000 0.000 1.040 271 V CA 1.945 64.238 62.300 -0.011 0.000 1.149 271 V CB 0.363 32.184 31.823 -0.004 0.000 0.914 271 V HN 1.159 nan 8.190 nan 0.000 0.487 272 G N 4.103 112.905 108.800 0.004 0.000 2.225 272 G HA2 -0.205 3.701 3.960 -0.090 0.000 0.254 272 G HA3 -0.205 3.701 3.960 -0.090 0.000 0.254 272 G C 0.283 175.190 174.900 0.013 0.000 0.988 272 G CA -0.025 45.079 45.100 0.007 0.000 0.625 272 G HN 0.546 nan 8.290 nan 0.000 0.527 273 K N 1.168 121.580 120.400 0.020 0.000 2.174 273 K HA 0.350 4.616 4.320 -0.090 0.000 0.275 273 K C 0.242 176.871 176.600 0.048 0.000 1.015 273 K CA -0.544 55.761 56.287 0.030 0.000 0.933 273 K CB 1.500 34.022 32.500 0.037 0.000 1.025 273 K HN 0.503 nan 8.250 nan 0.000 0.463 274 E N 2.944 123.165 120.200 0.035 0.000 2.166 274 E HA -0.024 4.273 4.350 -0.090 0.000 0.279 274 E C 0.144 176.779 176.600 0.058 0.000 1.095 274 E CA -0.090 56.328 56.400 0.031 0.000 0.888 274 E CB 0.188 29.885 29.700 -0.005 0.000 1.041 274 E HN 0.502 nan 8.360 nan 0.000 0.414 275 F N 4.585 124.487 119.950 -0.079 0.000 2.234 275 F HA 0.184 4.657 4.527 -0.090 0.000 0.296 275 F C 0.382 176.112 175.800 -0.117 0.000 1.089 275 F CA 0.960 58.906 58.000 -0.090 0.000 1.343 275 F CB 0.494 39.420 39.000 -0.123 0.000 1.040 275 F HN 0.510 nan 8.300 nan 0.000 0.498 276 A N -0.928 121.812 122.820 -0.133 0.000 2.586 276 A HA 0.620 4.887 4.320 -0.090 0.000 0.290 276 A C -1.038 176.472 177.584 -0.123 0.000 1.086 276 A CA -0.555 51.358 52.037 -0.206 0.000 0.665 276 A CB 0.707 19.503 19.000 -0.339 0.000 1.279 276 A HN -0.018 nan 8.150 nan 0.000 0.423 277 S N 0.449 116.105 115.700 -0.073 0.000 2.532 277 S HA 0.774 5.190 4.470 -0.090 0.000 0.301 277 S C -1.007 173.591 174.600 -0.003 0.000 1.083 277 S CA -0.593 57.582 58.200 -0.042 0.000 1.025 277 S CB 1.461 64.639 63.200 -0.037 0.000 1.056 277 S HN 0.598 nan 8.310 nan 0.000 0.494 278 E N 1.440 121.639 120.200 -0.002 0.000 2.331 278 E HA 0.391 4.687 4.350 -0.090 0.000 0.275 278 E C -2.938 173.655 176.600 -0.012 0.000 0.895 278 E CA -2.357 54.060 56.400 0.027 0.000 0.753 278 E CB 1.924 31.666 29.700 0.070 0.000 1.216 278 E HN 0.202 nan 8.360 nan 0.000 0.434 279 P HA 0.042 nan 4.420 nan 0.000 0.266 279 P C -0.590 176.647 177.300 -0.105 0.000 1.195 279 P CA -0.036 62.988 63.100 -0.127 0.000 0.768 279 P CB 0.515 32.115 31.700 -0.166 0.000 0.838 280 V N 3.825 123.638 119.914 -0.168 0.000 2.495 280 V HA 0.374 4.441 4.120 -0.090 0.000 0.298 280 V C -0.521 175.463 176.094 -0.185 0.000 1.031 280 V CA -0.514 61.751 62.300 -0.058 0.000 0.871 280 V CB 1.388 33.212 31.823 0.001 0.000 0.988 280 V HN 0.548 nan 8.190 nan 0.000 0.432 281 W N 3.611 124.900 121.300 -0.019 0.000 2.449 281 W HA 0.664 5.270 4.660 -0.090 0.000 0.331 281 W C 0.457 176.842 176.519 -0.224 0.000 1.119 281 W CA -0.411 56.742 57.345 -0.320 0.000 1.240 281 W CB 0.687 29.796 29.460 -0.586 0.000 1.251 281 W HN 0.640 nan 8.180 nan 0.000 0.576 282 F N 0.355 120.435 119.950 0.217 0.000 3.057 282 F HA -0.223 4.249 4.527 -0.090 0.000 0.287 282 F C 0.911 176.753 175.800 0.070 0.000 0.834 282 F CA 0.460 58.524 58.000 0.107 0.000 1.147 282 F CB -1.649 37.379 39.000 0.047 0.000 1.245 282 F HN 0.440 nan 8.300 nan 0.000 0.509 283 G N 0.205 109.096 108.800 0.152 0.000 2.887 283 G HA2 0.426 4.332 3.960 -0.090 0.000 0.277 283 G HA3 0.426 4.332 3.960 -0.090 0.000 0.277 283 G C 0.363 175.296 174.900 0.056 0.000 1.346 283 G CA 0.213 45.376 45.100 0.105 0.000 1.058 283 G HN 0.208 nan 8.290 nan 0.000 0.535 284 D N -1.491 118.934 120.400 0.042 0.000 2.323 284 D HA 0.051 4.637 4.640 -0.090 0.000 0.209 284 D C 0.618 176.920 176.300 0.003 0.000 0.973 284 D CA 0.546 54.561 54.000 0.024 0.000 0.874 284 D CB 0.234 41.050 40.800 0.026 0.000 0.930 284 D HN 0.156 nan 8.370 nan 0.000 0.521 285 S N -0.044 115.652 115.700 -0.006 0.000 2.661 285 S HA 0.270 4.687 4.470 -0.090 0.000 0.285 285 S C -0.118 174.447 174.600 -0.058 0.000 1.138 285 S CA -0.527 57.655 58.200 -0.029 0.000 0.855 285 S CB 1.930 65.116 63.200 -0.024 0.000 1.136 285 S HN 0.215 nan 8.310 nan 0.000 0.484 286 D N -0.485 119.859 120.400 -0.092 0.000 2.363 286 D HA 0.143 4.729 4.640 -0.090 0.000 0.214 286 D C 0.219 176.433 176.300 -0.143 0.000 1.093 286 D CA -0.121 53.785 54.000 -0.158 0.000 0.837 286 D CB 0.276 40.955 40.800 -0.201 0.000 0.948 286 D HN 0.222 nan 8.370 nan 0.000 0.507 287 R N 0.305 120.754 120.500 -0.086 0.000 2.538 287 R HA 0.653 4.940 4.340 -0.090 0.000 0.292 287 R C -1.517 174.760 176.300 -0.038 0.000 1.008 287 R CA -0.421 55.639 56.100 -0.066 0.000 0.896 287 R CB 2.054 32.317 30.300 -0.061 0.000 1.187 287 R HN 0.035 nan 8.270 nan 0.000 0.440 288 A N 2.273 125.077 122.820 -0.027 0.000 2.305 288 A HA 0.535 4.801 4.320 -0.090 0.000 0.322 288 A C -0.660 176.911 177.584 -0.022 0.000 1.187 288 A CA -0.453 51.576 52.037 -0.013 0.000 0.825 288 A CB 1.564 20.566 19.000 0.003 0.000 1.164 288 A HN 0.566 nan 8.150 nan 0.000 0.498 289 S N 2.268 117.956 115.700 -0.020 0.000 2.430 289 S HA 0.599 5.015 4.470 -0.090 0.000 0.289 289 S C -0.529 174.056 174.600 -0.026 0.000 1.143 289 S CA -0.447 57.739 58.200 -0.024 0.000 1.067 289 S CB -0.504 62.686 63.200 -0.016 0.000 0.964 289 S HN 0.518 nan 8.310 nan 0.000 0.485 290 L N 4.651 125.848 121.223 -0.043 0.000 2.334 290 L HA 0.857 5.143 4.340 -0.090 0.000 0.276 290 L C 0.826 177.685 176.870 -0.018 0.000 1.014 290 L CA -0.612 54.196 54.840 -0.053 0.000 0.815 290 L CB 1.843 43.827 42.059 -0.124 0.000 1.268 290 L HN 0.840 nan 8.230 nan 0.000 0.428 291 G N 1.464 110.252 108.800 -0.021 0.000 2.635 291 G HA2 0.599 4.505 3.960 -0.090 0.000 0.194 291 G HA3 0.599 4.505 3.960 -0.090 0.000 0.194 291 G C -1.211 173.664 174.900 -0.041 0.000 1.198 291 G CA 0.065 45.163 45.100 -0.004 0.000 0.972 291 G HN 0.538 nan 8.290 nan 0.000 0.520 292 V N -1.681 118.217 119.914 -0.027 0.000 3.074 292 V HA 0.755 4.821 4.120 -0.090 0.000 0.314 292 V C -0.184 175.900 176.094 -0.015 0.000 1.117 292 V CA 0.113 62.396 62.300 -0.029 0.000 1.014 292 V CB 2.118 33.922 31.823 -0.032 0.000 1.057 292 V HN 0.812 nan 8.190 nan 0.000 0.438 293 D N -0.529 119.864 120.400 -0.012 0.000 2.398 293 D HA 0.223 4.809 4.640 -0.090 0.000 0.210 293 D C 0.205 176.503 176.300 -0.004 0.000 1.094 293 D CA 0.087 54.084 54.000 -0.005 0.000 0.839 293 D CB 0.512 41.311 40.800 -0.002 0.000 0.963 293 D HN 0.607 nan 8.370 nan 0.000 0.506 294 K N 0.770 121.164 120.400 -0.009 0.000 2.501 294 K HA 0.165 4.432 4.320 -0.090 0.000 0.252 294 K C -1.087 175.497 176.600 -0.026 0.000 0.934 294 K CA -0.625 55.658 56.287 -0.006 0.000 0.797 294 K CB 2.120 34.619 32.500 -0.002 0.000 1.270 294 K HN -0.121 nan 8.250 nan 0.000 0.431 295 D N 1.836 122.221 120.400 -0.025 0.000 2.449 295 D HA -0.001 4.585 4.640 -0.090 0.000 0.236 295 D C -0.302 175.893 176.300 -0.174 0.000 1.149 295 D CA 0.444 54.374 54.000 -0.116 0.000 0.878 295 D CB 1.144 41.883 40.800 -0.103 0.000 1.198 295 D HN 0.079 nan 8.370 nan 0.000 0.446 296 V N 3.364 123.087 119.914 -0.319 0.000 2.370 296 V HA 0.199 4.265 4.120 -0.090 0.000 0.279 296 V C -0.625 175.160 176.094 -0.515 0.000 1.029 296 V CA -0.496 61.597 62.300 -0.345 0.000 0.870 296 V CB 0.408 31.980 31.823 -0.419 0.000 0.984 296 V HN 0.374 nan 8.190 nan 0.000 0.451 297 Y N 5.062 125.246 120.300 -0.193 0.000 2.350 297 Y HA 0.693 5.190 4.550 -0.088 0.000 0.338 297 Y C -0.141 175.651 175.900 -0.179 0.000 0.961 297 Y CA -0.665 57.340 58.100 -0.159 0.000 1.100 297 Y CB 1.897 40.288 38.460 -0.116 0.000 1.179 297 Y HN 0.428 nan 8.280 nan 0.000 0.454 298 L N 3.186 124.394 121.223 -0.024 0.000 2.365 298 L HA 0.599 4.885 4.340 -0.090 0.000 0.273 298 L C -0.571 176.310 176.870 0.018 0.000 1.000 298 L CA -0.721 54.088 54.840 -0.052 0.000 0.819 298 L CB 2.263 44.242 42.059 -0.132 0.000 1.284 298 L HN 0.554 nan 8.230 nan 0.000 0.418 299 T N 4.578 119.144 114.554 0.020 0.000 2.770 299 T HA 0.651 4.947 4.350 -0.090 0.000 0.297 299 T C -0.195 174.569 174.700 0.106 0.000 0.997 299 T CA -0.272 61.858 62.100 0.052 0.000 0.949 299 T CB 0.568 69.428 68.868 -0.013 0.000 0.941 299 T HN 0.458 nan 8.240 nan 0.000 0.457 300 I N 0.766 121.429 120.570 0.155 0.000 3.145 300 I HA 0.728 4.844 4.170 -0.090 0.000 0.313 300 I C -3.033 173.203 176.117 0.197 0.000 1.122 300 I CA -3.727 57.676 61.300 0.172 0.000 0.987 300 I CB 1.765 39.823 38.000 0.097 0.000 1.236 300 I HN 0.195 nan 8.210 nan 0.000 0.453 301 P HA 0.046 nan 4.420 nan 0.000 0.265 301 P C -0.920 176.345 177.300 -0.057 0.000 1.193 301 P CA -0.055 62.981 63.100 -0.106 0.000 0.765 301 P CB 0.387 32.023 31.700 -0.106 0.000 0.823 302 R N 2.852 123.287 120.500 -0.109 0.000 2.484 302 R HA 0.312 4.598 4.340 -0.090 0.000 0.293 302 R C 1.013 177.290 176.300 -0.039 0.000 1.023 302 R CA 1.136 57.205 56.100 -0.051 0.000 1.037 302 R CB -0.812 29.437 30.300 -0.085 0.000 0.951 302 R HN 0.820 nan 8.270 nan 0.000 0.418 303 G N 3.867 112.659 108.800 -0.013 0.000 2.144 303 G HA2 -0.192 3.714 3.960 -0.090 0.000 0.218 303 G HA3 -0.192 3.714 3.960 -0.090 0.000 0.218 303 G C 0.459 175.361 174.900 0.004 0.000 0.988 303 G CA -0.100 44.996 45.100 -0.007 0.000 0.659 303 G HN 0.603 nan 8.290 nan 0.000 0.522 304 R N -0.470 120.038 120.500 0.013 0.000 2.437 304 R HA 0.322 4.608 4.340 -0.090 0.000 0.257 304 R C 2.249 178.570 176.300 0.035 0.000 0.927 304 R CA 0.549 56.662 56.100 0.023 0.000 1.078 304 R CB -0.577 29.739 30.300 0.026 0.000 1.161 304 R HN 0.668 nan 8.270 nan 0.000 0.529 305 M N 2.078 121.699 119.600 0.036 0.000 2.143 305 M HA -0.212 4.214 4.480 -0.090 0.000 0.258 305 M C 1.885 178.213 176.300 0.047 0.000 1.071 305 M CA 1.970 57.296 55.300 0.044 0.000 1.088 305 M CB -0.039 32.585 32.600 0.040 0.000 1.360 305 M HN -0.187 nan 8.290 nan 0.000 0.404 306 K N -0.662 119.760 120.400 0.037 0.000 2.288 306 K HA -0.102 4.164 4.320 -0.090 0.000 0.201 306 K C 0.413 177.037 176.600 0.040 0.000 1.048 306 K CA 1.642 57.950 56.287 0.036 0.000 0.956 306 K CB -0.709 31.806 32.500 0.026 0.000 0.746 306 K HN 0.417 nan 8.250 nan 0.000 0.461 307 D N 0.745 121.170 120.400 0.042 0.000 2.350 307 D HA 0.058 4.645 4.640 -0.090 0.000 0.213 307 D C 0.269 176.605 176.300 0.060 0.000 1.031 307 D CA -0.074 53.952 54.000 0.044 0.000 0.861 307 D CB 0.159 40.981 40.800 0.037 0.000 0.926 307 D HN 0.061 nan 8.370 nan 0.000 0.520 308 L N 1.359 122.627 121.223 0.074 0.000 2.462 308 L HA 0.117 4.403 4.340 -0.090 0.000 0.272 308 L C -0.145 176.797 176.870 0.120 0.000 1.166 308 L CA 0.606 55.510 54.840 0.106 0.000 0.880 308 L CB 0.378 42.507 42.059 0.116 0.000 1.142 308 L HN -0.238 nan 8.230 nan 0.000 0.473 309 K N 3.561 124.038 120.400 0.128 0.000 2.316 309 K HA 0.760 5.026 4.320 -0.090 0.000 0.251 309 K C -0.904 175.766 176.600 0.117 0.000 0.934 309 K CA -0.400 55.953 56.287 0.111 0.000 0.802 309 K CB 2.153 34.695 32.500 0.069 0.000 1.171 309 K HN 0.654 nan 8.250 nan 0.000 0.426 310 A N 1.005 123.888 122.820 0.105 0.000 2.386 310 A HA 0.820 5.086 4.320 -0.090 0.000 0.311 310 A C -0.936 176.723 177.584 0.126 0.000 1.068 310 A CA -0.468 51.574 52.037 0.008 0.000 0.743 310 A CB 1.056 20.079 19.000 0.039 0.000 1.258 310 A HN 0.764 nan 8.150 nan 0.000 0.429 311 S N 0.050 115.780 115.700 0.050 0.000 2.656 311 S HA 0.886 5.302 4.470 -0.090 0.000 0.273 311 S C -0.976 173.730 174.600 0.177 0.000 1.168 311 S CA -0.524 57.764 58.200 0.148 0.000 0.817 311 S CB 1.069 64.272 63.200 0.006 0.000 1.146 311 S HN 1.875 nan 8.310 nan 0.000 0.475 312 Y N -1.784 118.554 120.300 0.063 0.000 2.597 312 Y HA 0.863 5.360 4.550 -0.089 0.000 0.340 312 Y C -1.779 174.129 175.900 0.013 0.000 1.097 312 Y CA -1.435 56.677 58.100 0.019 0.000 1.037 312 Y CB 1.094 39.608 38.460 0.089 0.000 1.305 312 Y HN 0.569 nan 8.280 nan 0.000 0.463 313 V N 3.832 123.805 119.914 0.098 0.000 2.588 313 V HA 0.412 4.478 4.120 -0.090 0.000 0.304 313 V C -0.213 175.958 176.094 0.129 0.000 1.042 313 V CA -0.902 61.412 62.300 0.024 0.000 0.877 313 V CB 1.677 33.500 31.823 0.000 0.000 0.996 313 V HN 0.806 nan 8.190 nan 0.000 0.425 314 L N 2.998 124.289 121.223 0.113 0.000 2.399 314 L HA 0.412 4.698 4.340 -0.090 0.000 0.266 314 L C 1.399 178.304 176.870 0.058 0.000 1.114 314 L CA -0.152 54.760 54.840 0.120 0.000 0.804 314 L CB 0.832 42.966 42.059 0.126 0.000 1.146 314 L HN 0.702 nan 8.230 nan 0.000 0.451 315 N N -0.173 118.555 118.700 0.046 0.000 2.188 315 N HA -0.098 4.588 4.740 -0.090 0.000 0.184 315 N C 0.134 175.650 175.510 0.010 0.000 1.018 315 N CA 0.804 53.867 53.050 0.023 0.000 0.858 315 N CB 0.224 38.722 38.487 0.018 0.000 0.989 315 N HN 0.683 nan 8.380 nan 0.000 0.426 316 S N -1.106 114.597 115.700 0.006 0.000 2.671 316 S HA 0.312 4.728 4.470 -0.090 0.000 0.299 316 S C 0.951 175.550 174.600 -0.003 0.000 1.116 316 S CA -0.674 57.518 58.200 -0.014 0.000 0.912 316 S CB 1.688 64.857 63.200 -0.051 0.000 1.130 316 S HN 0.135 nan 8.310 nan 0.000 0.501 317 S N -0.027 115.666 115.700 -0.011 0.000 2.428 317 S HA 0.093 4.509 4.470 -0.090 0.000 0.230 317 S C 0.263 174.887 174.600 0.040 0.000 1.014 317 S CA 0.390 58.597 58.200 0.012 0.000 0.957 317 S CB -0.625 62.579 63.200 0.006 0.000 0.784 317 S HN 0.806 nan 8.310 nan 0.000 0.499 318 E N -0.307 119.897 120.200 0.006 0.000 2.393 318 E HA 0.600 4.896 4.350 -0.090 0.000 0.273 318 E C -1.563 175.033 176.600 -0.005 0.000 0.918 318 E CA -0.732 55.720 56.400 0.085 0.000 0.773 318 E CB 1.969 31.765 29.700 0.160 0.000 1.275 318 E HN 0.135 nan 8.360 nan 0.000 0.451 319 L N 2.659 123.975 121.223 0.154 0.000 2.295 319 L HA 0.432 4.718 4.340 -0.090 0.000 0.285 319 L C -0.706 176.378 176.870 0.356 0.000 1.035 319 L CA -0.742 54.176 54.840 0.131 0.000 0.806 319 L CB 0.547 42.682 42.059 0.127 0.000 1.214 319 L HN 0.397 nan 8.230 nan 0.000 0.426 320 H N 1.631 120.835 119.070 0.223 0.000 2.524 320 H HA 0.585 5.088 4.556 -0.090 0.000 0.353 320 H C -0.088 175.370 175.328 0.217 0.000 1.136 320 H CA -0.951 55.278 56.048 0.302 0.000 1.193 320 H CB 1.860 31.827 29.762 0.342 0.000 1.558 320 H HN 0.691 nan 8.280 nan 0.000 0.515 321 A N 3.828 126.864 122.820 0.361 0.000 2.313 321 A HA 0.431 4.697 4.320 -0.090 0.000 0.261 321 A C -2.030 175.673 177.584 0.198 0.000 1.090 321 A CA -1.145 51.025 52.037 0.222 0.000 0.807 321 A CB -0.400 18.710 19.000 0.183 0.000 1.055 321 A HN 0.527 nan 8.150 nan 0.000 0.492 322 P HA 0.477 nan 4.420 nan 0.000 0.281 322 P C -1.352 176.001 177.300 0.088 0.000 1.249 322 P CA -0.297 62.861 63.100 0.096 0.000 0.810 322 P CB 0.849 32.588 31.700 0.066 0.000 1.008 323 L N 1.954 123.220 121.223 0.071 0.000 2.381 323 L HA 0.374 4.660 4.340 -0.090 0.000 0.274 323 L C 0.519 177.413 176.870 0.040 0.000 0.988 323 L CA -0.559 54.316 54.840 0.057 0.000 0.824 323 L CB 1.346 43.440 42.059 0.057 0.000 1.263 323 L HN 0.436 nan 8.230 nan 0.000 0.410 324 Q N 1.666 121.486 119.800 0.033 0.000 2.312 324 Q HA 0.252 4.538 4.340 -0.090 0.000 0.236 324 Q C -0.130 175.882 176.000 0.019 0.000 0.965 324 Q CA -0.548 55.270 55.803 0.024 0.000 0.894 324 Q CB 1.765 30.516 28.738 0.021 0.000 1.225 324 Q HN 0.332 nan 8.270 nan 0.000 0.478 325 K N 1.439 121.848 120.400 0.015 0.000 2.451 325 K HA -0.095 4.172 4.320 -0.090 0.000 0.280 325 K C -0.425 176.181 176.600 0.010 0.000 1.020 325 K CA 0.704 56.998 56.287 0.011 0.000 1.008 325 K CB 0.020 32.526 32.500 0.010 0.000 0.917 325 K HN 0.739 nan 8.250 nan 0.000 0.478 326 N N 1.562 120.267 118.700 0.007 0.000 2.878 326 N HA -0.242 4.444 4.740 -0.090 0.000 0.247 326 N C -0.757 174.757 175.510 0.007 0.000 1.021 326 N CA 0.524 53.577 53.050 0.005 0.000 0.873 326 N CB -0.663 37.827 38.487 0.005 0.000 1.128 326 N HN 0.714 nan 8.380 nan 0.000 0.571 327 Q N 1.576 121.383 119.800 0.010 0.000 2.311 327 Q HA 0.277 4.563 4.340 -0.090 0.000 0.272 327 Q C -0.317 175.689 176.000 0.010 0.000 1.012 327 Q CA -0.088 55.722 55.803 0.013 0.000 0.891 327 Q CB 0.808 29.558 28.738 0.020 0.000 1.201 327 Q HN 0.107 nan 8.270 nan 0.000 0.391 328 V N 5.810 125.729 119.914 0.010 0.000 2.508 328 V HA 0.035 4.101 4.120 -0.090 0.000 0.281 328 V C 0.815 176.916 176.094 0.013 0.000 1.041 328 V CA 0.182 62.486 62.300 0.008 0.000 1.016 328 V CB 0.860 32.687 31.823 0.007 0.000 0.984 328 V HN 0.813 nan 8.190 nan 0.000 0.478 329 V N 1.534 121.457 119.914 0.014 0.000 3.398 329 V HA 0.828 4.894 4.120 -0.090 0.000 0.298 329 V C 0.524 176.641 176.094 0.037 0.000 1.496 329 V CA 0.636 62.950 62.300 0.024 0.000 1.044 329 V CB 0.035 31.874 31.823 0.027 0.000 0.880 329 V HN 1.023 nan 8.190 nan 0.000 0.443 330 G N -0.419 108.401 108.800 0.034 0.000 2.348 330 G HA2 0.528 4.434 3.960 -0.090 0.000 0.296 330 G HA3 0.528 4.434 3.960 -0.090 0.000 0.296 330 G C -1.339 173.583 174.900 0.038 0.000 1.258 330 G CA 0.187 45.321 45.100 0.056 0.000 0.868 330 G HN 0.106 nan 8.290 nan 0.000 0.488 331 T N 0.716 115.304 114.554 0.056 0.000 2.881 331 T HA 0.593 4.889 4.350 -0.090 0.000 0.290 331 T C -0.382 174.325 174.700 0.011 0.000 1.000 331 T CA -0.195 61.918 62.100 0.022 0.000 0.978 331 T CB 1.320 70.199 68.868 0.019 0.000 0.997 331 T HN 0.472 nan 8.240 nan 0.000 0.443 332 I N 3.696 124.216 120.570 -0.085 0.000 2.359 332 I HA 0.365 4.481 4.170 -0.090 0.000 0.294 332 I C -0.106 175.855 176.117 -0.260 0.000 0.987 332 I CA -0.849 60.298 61.300 -0.254 0.000 1.225 332 I CB 1.006 38.685 38.000 -0.535 0.000 1.366 332 I HN 0.441 nan 8.210 nan 0.000 0.466 333 N N 6.515 125.038 118.700 -0.296 0.000 2.392 333 N HA 0.433 5.119 4.740 -0.090 0.000 0.283 333 N C -1.188 174.121 175.510 -0.335 0.000 1.003 333 N CA -0.371 52.566 53.050 -0.189 0.000 0.892 333 N CB 1.796 40.242 38.487 -0.069 0.000 1.193 333 N HN 0.275 nan 8.380 nan 0.000 0.487 334 F N 1.508 121.454 119.950 -0.007 0.000 2.415 334 F HA 0.324 4.798 4.527 -0.089 0.000 0.348 334 F C 0.824 176.636 175.800 0.021 0.000 1.119 334 F CA -0.696 57.309 58.000 0.009 0.000 1.069 334 F CB 1.302 40.297 39.000 -0.008 0.000 1.124 334 F HN 0.250 nan 8.300 nan 0.000 0.472 335 Q N 2.870 122.773 119.800 0.171 0.000 2.451 335 Q HA 0.831 5.117 4.340 -0.090 0.000 0.281 335 Q C -2.066 173.996 176.000 0.104 0.000 1.099 335 Q CA -1.354 54.517 55.803 0.114 0.000 0.806 335 Q CB 3.119 31.897 28.738 0.066 0.000 1.419 335 Q HN 0.629 nan 8.270 nan 0.000 0.427 336 L N 1.464 122.735 121.223 0.081 0.000 2.438 336 L HA 0.377 4.663 4.340 -0.090 0.000 0.270 336 L C -1.252 175.648 176.870 0.051 0.000 0.972 336 L CA 0.193 55.074 54.840 0.067 0.000 0.831 336 L CB 1.724 43.824 42.059 0.070 0.000 1.273 336 L HN 0.772 nan 8.230 nan 0.000 0.405 337 D N 4.234 124.659 120.400 0.042 0.000 2.751 337 D HA -0.204 4.382 4.640 -0.090 0.000 0.233 337 D C 1.107 177.425 176.300 0.030 0.000 1.149 337 D CA 1.565 55.584 54.000 0.032 0.000 0.682 337 D CB -1.166 39.652 40.800 0.030 0.000 1.068 337 D HN 1.311 nan 8.370 nan 0.000 0.429 338 G N -0.547 108.272 108.800 0.031 0.000 2.189 338 G HA2 -0.388 3.518 3.960 -0.090 0.000 0.267 338 G HA3 -0.388 3.518 3.960 -0.090 0.000 0.267 338 G C 0.320 175.238 174.900 0.029 0.000 0.975 338 G CA 0.764 45.880 45.100 0.026 0.000 0.644 338 G HN 0.484 nan 8.290 nan 0.000 0.537 339 K N 1.161 121.583 120.400 0.036 0.000 2.234 339 K HA 0.404 4.671 4.320 -0.090 0.000 0.277 339 K C -0.055 176.574 176.600 0.049 0.000 1.038 339 K CA -0.256 56.055 56.287 0.039 0.000 0.888 339 K CB 0.708 33.233 32.500 0.040 0.000 1.091 339 K HN 0.072 nan 8.250 nan 0.000 0.467 340 T N 4.702 119.283 114.554 0.045 0.000 2.751 340 T HA 0.096 4.392 4.350 -0.090 0.000 0.290 340 T C 1.483 176.224 174.700 0.068 0.000 0.919 340 T CA -0.048 62.087 62.100 0.058 0.000 1.136 340 T CB -0.099 68.794 68.868 0.043 0.000 0.875 340 T HN 0.555 nan 8.240 nan 0.000 0.532 341 I N 0.324 120.950 120.570 0.093 0.000 3.783 341 I HA 0.519 4.635 4.170 -0.090 0.000 0.310 341 I C 0.493 176.659 176.117 0.082 0.000 1.274 341 I CA -0.078 61.270 61.300 0.080 0.000 1.294 341 I CB 0.410 38.456 38.000 0.077 0.000 1.051 341 I HN 0.370 nan 8.210 nan 0.000 0.435 342 E N 1.036 121.315 120.200 0.131 0.000 2.363 342 E HA 0.409 4.705 4.350 -0.090 0.000 0.281 342 E C -1.568 175.152 176.600 0.201 0.000 0.953 342 E CA -0.453 56.030 56.400 0.138 0.000 0.778 342 E CB 1.697 31.452 29.700 0.091 0.000 1.220 342 E HN 0.265 nan 8.360 nan 0.000 0.431 343 Q N 2.992 122.870 119.800 0.130 0.000 2.337 343 Q HA 0.615 4.901 4.340 -0.090 0.000 0.270 343 Q C -0.845 175.207 176.000 0.086 0.000 1.043 343 Q CA -1.199 54.663 55.803 0.098 0.000 0.794 343 Q CB 2.105 30.872 28.738 0.050 0.000 1.281 343 Q HN 0.294 nan 8.270 nan 0.000 0.446 344 R N 1.610 122.156 120.500 0.077 0.000 2.725 344 R HA 0.537 4.823 4.340 -0.090 0.000 0.277 344 R C -2.780 173.524 176.300 0.007 0.000 0.987 344 R CA -2.445 53.684 56.100 0.049 0.000 0.901 344 R CB 1.199 31.550 30.300 0.085 0.000 1.207 344 R HN 0.409 nan 8.270 nan 0.000 0.463 345 P HA 0.070 nan 4.420 nan 0.000 0.268 345 P C -0.520 176.764 177.300 -0.026 0.000 1.204 345 P CA -0.410 62.687 63.100 -0.007 0.000 0.768 345 P CB 0.457 32.156 31.700 -0.002 0.000 0.842 346 L N 5.912 127.117 121.223 -0.031 0.000 2.264 346 L HA 0.473 4.759 4.340 -0.090 0.000 0.289 346 L C -0.438 176.412 176.870 -0.034 0.000 1.044 346 L CA -0.496 54.309 54.840 -0.058 0.000 0.807 346 L CB 0.874 42.893 42.059 -0.068 0.000 1.192 346 L HN 0.226 nan 8.230 nan 0.000 0.425 347 V N 3.242 123.135 119.914 -0.035 0.000 3.019 347 V HA 0.667 4.733 4.120 -0.090 0.000 0.317 347 V C -0.311 175.773 176.094 -0.017 0.000 1.094 347 V CA -0.903 61.387 62.300 -0.018 0.000 1.000 347 V CB 1.781 33.598 31.823 -0.011 0.000 1.060 347 V HN 0.446 nan 8.190 nan 0.000 0.443 348 V N 3.478 123.389 119.914 -0.005 0.000 2.508 348 V HA 0.201 4.267 4.120 -0.090 0.000 0.281 348 V C 1.197 177.290 176.094 -0.001 0.000 1.041 348 V CA 0.054 62.353 62.300 -0.002 0.000 1.016 348 V CB 0.852 32.681 31.823 0.010 0.000 0.984 348 V HN 0.877 nan 8.190 nan 0.000 0.478 349 L N 2.755 123.976 121.223 -0.003 0.000 2.270 349 L HA 0.133 4.419 4.340 -0.090 0.000 0.210 349 L C 0.699 177.570 176.870 0.002 0.000 1.104 349 L CA 0.732 55.571 54.840 -0.001 0.000 0.804 349 L CB 0.032 42.090 42.059 -0.002 0.000 0.937 349 L HN 0.579 nan 8.230 nan 0.000 0.450 350 Q N -0.040 119.762 119.800 0.003 0.000 2.323 350 Q HA 0.230 4.516 4.340 -0.090 0.000 0.271 350 Q C -0.779 175.227 176.000 0.009 0.000 1.048 350 Q CA -0.314 55.492 55.803 0.005 0.000 0.792 350 Q CB 1.843 30.582 28.738 0.002 0.000 1.280 350 Q HN -0.002 nan 8.270 nan 0.000 0.441 351 E N 3.015 123.222 120.200 0.012 0.000 2.452 351 E HA 0.054 4.350 4.350 -0.090 0.000 0.261 351 E C -0.756 175.856 176.600 0.020 0.000 0.987 351 E CA 0.333 56.743 56.400 0.017 0.000 0.926 351 E CB 0.498 30.208 29.700 0.016 0.000 0.934 351 E HN 0.553 nan 8.360 nan 0.000 0.452 352 I N 7.337 127.925 120.570 0.029 0.000 2.495 352 I HA 0.234 4.350 4.170 -0.090 0.000 0.277 352 I C -2.291 173.853 176.117 0.046 0.000 1.045 352 I CA -2.337 58.984 61.300 0.034 0.000 1.135 352 I CB 1.550 39.571 38.000 0.036 0.000 1.241 352 I HN 0.331 nan 8.210 nan 0.000 0.469 353 P HA 0.011 nan 4.420 nan 0.000 0.269 353 P C -0.249 177.088 177.300 0.060 0.000 1.215 353 P CA -0.200 62.927 63.100 0.044 0.000 0.780 353 P CB 0.584 32.303 31.700 0.033 0.000 0.898 354 E N 0.885 121.125 120.200 0.066 0.000 2.414 354 E HA 0.378 4.675 4.350 -0.090 0.000 0.263 354 E C 0.064 176.708 176.600 0.072 0.000 1.000 354 E CA 0.012 56.463 56.400 0.084 0.000 0.914 354 E CB -0.082 29.657 29.700 0.066 0.000 0.948 354 E HN 0.630 nan 8.360 nan 0.000 0.444 355 G N 0.000 108.855 108.800 0.092 0.000 5.446 355 G HA2 0.000 3.906 3.960 -0.090 0.000 0.244 355 G HA3 0.000 3.906 3.960 -0.090 0.000 0.244 355 G CA 0.000 45.143 45.100 0.072 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925