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 3cdg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.410 174.600 -0.317 0.000 1.055 2 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 2 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 3 H N 0.785 119.842 119.070 -0.021 0.000 2.941 3 H HA 0.825 5.383 4.556 0.004 0.000 0.344 3 H C -0.630 174.704 175.328 0.009 0.000 1.235 3 H CA -0.754 55.291 56.048 -0.006 0.000 1.149 3 H CB 2.081 31.822 29.762 -0.035 0.000 1.885 3 H HN 0.744 nan 8.280 nan 0.000 0.558 4 S N 0.796 116.611 115.700 0.192 0.000 2.537 4 S HA 0.420 4.892 4.470 0.004 0.000 0.270 4 S C -1.694 173.017 174.600 0.185 0.000 1.142 4 S CA -0.891 57.403 58.200 0.157 0.000 0.870 4 S CB 2.142 65.429 63.200 0.146 0.000 1.112 4 S HN 0.343 nan 8.310 nan 0.000 0.466 5 L N 2.525 123.860 121.223 0.187 0.000 2.324 5 L HA 0.581 4.923 4.340 0.004 0.000 0.274 5 L C -0.862 176.113 176.870 0.176 0.000 1.012 5 L CA -0.198 54.776 54.840 0.223 0.000 0.859 5 L CB 0.619 42.864 42.059 0.310 0.000 1.224 5 L HN 0.784 nan 8.230 nan 0.000 0.429 6 K N 4.470 124.918 120.400 0.079 0.000 2.207 6 K HA 0.508 4.830 4.320 0.004 0.000 0.255 6 K C -1.497 174.809 176.600 -0.490 0.000 0.941 6 K CA -0.717 55.478 56.287 -0.154 0.000 0.825 6 K CB 2.045 34.486 32.500 -0.098 0.000 1.119 6 K HN 0.296 nan 8.250 nan 0.000 0.430 7 Y N 0.866 120.659 120.300 -0.845 0.000 2.462 7 Y HA 0.406 4.959 4.550 0.004 0.000 0.346 7 Y C -0.903 174.152 175.900 -1.409 0.000 0.976 7 Y CA -0.808 56.711 58.100 -0.969 0.000 1.044 7 Y CB 1.648 39.594 38.460 -0.855 0.000 1.230 7 Y HN 0.424 nan 8.280 nan 0.000 0.455 8 F N 3.095 122.775 119.950 -0.449 0.000 2.499 8 F HA 0.422 4.952 4.527 0.004 0.000 0.333 8 F C -0.429 175.123 175.800 -0.413 0.000 1.138 8 F CA -0.871 56.912 58.000 -0.361 0.000 0.945 8 F CB 1.082 40.013 39.000 -0.115 0.000 1.181 8 F HN 0.406 nan 8.300 nan 0.000 0.435 9 H N 1.918 121.081 119.070 0.154 0.000 2.481 9 H HA 0.515 5.073 4.556 0.004 0.000 0.333 9 H C -0.790 174.631 175.328 0.154 0.000 1.066 9 H CA -0.731 55.376 56.048 0.098 0.000 1.209 9 H CB 1.961 31.916 29.762 0.321 0.000 1.445 9 H HN 0.466 nan 8.280 nan 0.000 0.488 10 T N 1.668 116.250 114.554 0.047 0.000 2.841 10 T HA 0.257 4.609 4.350 0.004 0.000 0.285 10 T C 0.007 174.763 174.700 0.094 0.000 0.991 10 T CA -0.751 61.419 62.100 0.116 0.000 0.966 10 T CB 1.759 70.663 68.868 0.061 0.000 0.962 10 T HN 0.455 nan 8.240 nan 0.000 0.438 11 S N 2.657 118.543 115.700 0.311 0.000 2.707 11 S HA 0.608 5.080 4.470 0.004 0.000 0.312 11 S C -0.574 174.187 174.600 0.268 0.000 1.116 11 S CA -0.515 57.924 58.200 0.397 0.000 1.078 11 S CB 0.482 64.125 63.200 0.739 0.000 0.997 11 S HN 0.520 nan 8.310 nan 0.000 0.477 12 V N 4.946 124.981 119.914 0.201 0.000 2.435 12 V HA 0.601 4.723 4.120 0.004 0.000 0.290 12 V C 0.426 176.608 176.094 0.147 0.000 1.030 12 V CA -0.531 61.857 62.300 0.148 0.000 0.881 12 V CB 1.834 33.714 31.823 0.094 0.000 0.983 12 V HN 0.953 nan 8.190 nan 0.000 0.445 13 S N 6.097 121.884 115.700 0.145 0.000 2.616 13 S HA 0.715 5.187 4.470 0.004 0.000 0.277 13 S C -0.411 174.249 174.600 0.100 0.000 1.234 13 S CA -0.754 57.526 58.200 0.133 0.000 1.028 13 S CB 1.051 64.344 63.200 0.156 0.000 0.988 13 S HN 0.688 nan 8.310 nan 0.000 0.522 14 R N 2.801 123.351 120.500 0.083 0.000 2.521 14 R HA 0.360 4.702 4.340 0.004 0.000 0.295 14 R C -2.393 173.939 176.300 0.053 0.000 1.183 14 R CA -1.642 54.494 56.100 0.059 0.000 0.957 14 R CB 1.347 31.676 30.300 0.049 0.000 1.171 14 R HN 0.404 nan 8.270 nan 0.000 0.494 15 P HA -0.224 nan 4.420 nan 0.000 0.216 15 P C 1.139 178.457 177.300 0.031 0.000 1.153 15 P CA 1.520 64.647 63.100 0.044 0.000 0.858 15 P CB 0.339 32.066 31.700 0.044 0.000 0.789 16 G N -0.001 108.815 108.800 0.026 0.000 2.798 16 G HA2 -0.150 3.812 3.960 0.004 0.000 0.202 16 G HA3 -0.150 3.812 3.960 0.004 0.000 0.202 16 G C 0.263 175.175 174.900 0.020 0.000 1.432 16 G CA 0.093 45.205 45.100 0.019 0.000 0.861 16 G HN 0.106 nan 8.290 nan 0.000 0.598 17 R N 1.597 122.108 120.500 0.020 0.000 2.474 17 R HA 0.292 4.634 4.340 0.004 0.000 0.339 17 R C 1.670 177.985 176.300 0.026 0.000 1.033 17 R CA 0.596 56.708 56.100 0.019 0.000 0.997 17 R CB -0.038 30.273 30.300 0.017 0.000 0.963 17 R HN 0.464 nan 8.270 nan 0.000 0.438 18 G N 3.034 111.848 108.800 0.022 0.000 2.900 18 G HA2 -0.399 3.563 3.960 0.004 0.000 0.250 18 G HA3 -0.399 3.563 3.960 0.004 0.000 0.250 18 G C 0.176 175.097 174.900 0.036 0.000 1.141 18 G CA 0.602 45.717 45.100 0.025 0.000 0.756 18 G HN 0.668 nan 8.290 nan 0.000 0.767 19 E N 2.631 122.852 120.200 0.036 0.000 2.406 19 E HA 0.178 4.530 4.350 0.004 0.000 0.258 19 E C -1.852 174.792 176.600 0.072 0.000 1.043 19 E CA -1.407 55.022 56.400 0.049 0.000 0.929 19 E CB 0.653 30.378 29.700 0.041 0.000 0.969 19 E HN 0.180 nan 8.360 nan 0.000 0.462 20 P HA -0.099 nan 4.420 nan 0.000 0.266 20 P C -0.652 176.745 177.300 0.162 0.000 1.193 20 P CA 0.282 63.461 63.100 0.131 0.000 0.770 20 P CB 0.543 32.342 31.700 0.165 0.000 0.836 21 R N 2.195 122.789 120.500 0.156 0.000 2.441 21 R HA 0.397 4.739 4.340 0.004 0.000 0.284 21 R C -1.086 175.374 176.300 0.267 0.000 1.070 21 R CA -0.427 55.771 56.100 0.163 0.000 1.047 21 R CB 0.136 30.492 30.300 0.094 0.000 1.016 21 R HN 0.455 nan 8.270 nan 0.000 0.477 22 F N 5.910 125.931 119.950 0.119 0.000 2.536 22 F HA 0.507 5.036 4.527 0.004 0.000 0.322 22 F C -1.349 174.565 175.800 0.190 0.000 1.144 22 F CA -0.724 57.395 58.000 0.198 0.000 0.924 22 F CB 1.070 40.211 39.000 0.236 0.000 1.181 22 F HN 0.312 nan 8.300 nan 0.000 0.438 23 I N 4.622 124.983 120.570 -0.348 0.000 2.545 23 I HA 0.454 4.626 4.170 0.004 0.000 0.292 23 I C -0.749 175.235 176.117 -0.223 0.000 1.040 23 I CA -0.694 60.506 61.300 -0.168 0.000 1.068 23 I CB 2.254 40.211 38.000 -0.073 0.000 1.251 23 I HN 0.460 nan 8.210 nan 0.000 0.424 24 S N 4.517 120.253 115.700 0.060 0.000 2.532 24 S HA 0.722 5.194 4.470 0.004 0.000 0.299 24 S C -0.654 173.997 174.600 0.085 0.000 1.105 24 S CA -0.660 57.631 58.200 0.153 0.000 1.018 24 S CB 2.295 65.772 63.200 0.461 0.000 1.021 24 S HN 0.464 nan 8.310 nan 0.000 0.483 25 V N 0.285 120.200 119.914 0.002 0.000 2.709 25 V HA 1.027 5.149 4.120 0.004 0.000 0.308 25 V C -0.004 175.914 176.094 -0.294 0.000 1.062 25 V CA -0.785 61.438 62.300 -0.128 0.000 0.901 25 V CB 1.454 33.233 31.823 -0.073 0.000 1.003 25 V HN 0.884 nan 8.190 nan 0.000 0.425 26 G N 2.705 111.075 108.800 -0.716 0.000 2.478 26 G HA2 0.660 4.623 3.960 0.004 0.000 0.317 26 G HA3 0.660 4.623 3.960 0.004 0.000 0.317 26 G C -1.742 172.596 174.900 -0.936 0.000 1.259 26 G CA -0.587 43.764 45.100 -1.248 0.000 0.933 26 G HN 0.686 nan 8.290 nan 0.000 0.478 27 Y N 1.425 121.570 120.300 -0.258 0.000 2.341 27 Y HA 0.424 4.976 4.550 0.003 0.000 0.338 27 Y C 0.149 176.252 175.900 0.340 0.000 0.965 27 Y CA -0.718 57.484 58.100 0.169 0.000 1.108 27 Y CB 2.622 41.209 38.460 0.212 0.000 1.180 27 Y HN 0.331 nan 8.280 nan 0.000 0.458 28 V N 4.838 125.101 119.914 0.583 0.000 2.383 28 V HA 0.201 4.323 4.120 0.004 0.000 0.275 28 V C -0.047 176.270 176.094 0.371 0.000 1.036 28 V CA -0.455 62.046 62.300 0.336 0.000 0.889 28 V CB 0.756 32.663 31.823 0.140 0.000 0.985 28 V HN 0.973 nan 8.190 nan 0.000 0.459 29 D N 3.524 124.103 120.400 0.298 0.000 4.259 29 D HA -0.238 4.405 4.640 0.004 0.000 0.150 29 D C 0.610 177.046 176.300 0.227 0.000 0.731 29 D CA 2.022 56.171 54.000 0.248 0.000 1.138 29 D CB -0.489 40.504 40.800 0.323 0.000 0.540 29 D HN 0.741 nan 8.370 nan 0.000 0.507 30 D N 0.045 120.601 120.400 0.260 0.000 2.599 30 D HA 0.230 4.872 4.640 0.004 0.000 0.249 30 D C -0.629 175.973 176.300 0.505 0.000 1.313 30 D CA 0.255 54.392 54.000 0.228 0.000 0.815 30 D CB 0.623 41.385 40.800 -0.063 0.000 1.077 30 D HN 0.050 nan 8.370 nan 0.000 0.492 31 T N 0.889 115.809 114.554 0.609 0.000 2.791 31 T HA 0.209 4.561 4.350 0.004 0.000 0.288 31 T C -0.068 174.926 174.700 0.490 0.000 0.999 31 T CA -0.493 61.956 62.100 0.581 0.000 0.952 31 T CB 2.496 71.716 68.868 0.587 0.000 0.938 31 T HN -0.072 nan 8.240 nan 0.000 0.444 32 Q N 2.521 122.426 119.800 0.174 0.000 2.327 32 Q HA 0.321 4.663 4.340 0.004 0.000 0.254 32 Q C -0.249 175.715 176.000 -0.060 0.000 0.952 32 Q CA -0.107 55.487 55.803 -0.349 0.000 0.884 32 Q CB 0.383 28.727 28.738 -0.658 0.000 1.224 32 Q HN 0.816 nan 8.270 nan 0.000 0.422 33 F N 1.725 121.487 119.950 -0.313 0.000 2.754 33 F HA 0.279 4.808 4.527 0.004 0.000 0.316 33 F C -0.282 175.375 175.800 -0.238 0.000 0.959 33 F CA -0.436 57.341 58.000 -0.372 0.000 1.148 33 F CB 0.186 38.831 39.000 -0.593 0.000 0.951 33 F HN 0.177 nan 8.300 nan 0.000 0.625 34 V N 0.911 120.355 119.914 -0.782 0.000 2.876 34 V HA 0.931 5.054 4.120 0.004 0.000 0.312 34 V C -0.879 175.032 176.094 -0.305 0.000 1.085 34 V CA -1.053 61.037 62.300 -0.349 0.000 0.945 34 V CB 1.926 33.680 31.823 -0.115 0.000 1.017 34 V HN 0.642 nan 8.190 nan 0.000 0.428 35 R N 2.697 123.130 120.500 -0.112 0.000 2.740 35 R HA 0.832 5.174 4.340 0.004 0.000 0.273 35 R C -1.997 174.370 176.300 0.111 0.000 0.998 35 R CA -0.626 55.449 56.100 -0.041 0.000 0.900 35 R CB 1.829 32.068 30.300 -0.101 0.000 1.223 35 R HN 1.001 nan 8.270 nan 0.000 0.466 36 F N 1.727 121.685 119.950 0.012 0.000 2.547 36 F HA 0.541 5.070 4.527 0.004 0.000 0.316 36 F C -1.564 174.281 175.800 0.076 0.000 1.121 36 F CA -0.610 57.429 58.000 0.064 0.000 0.911 36 F CB 2.375 41.468 39.000 0.155 0.000 1.179 36 F HN 0.729 nan 8.300 nan 0.000 0.443 37 D N 5.036 124.978 120.400 -0.763 0.000 2.336 37 D HA 0.128 4.770 4.640 0.004 0.000 0.248 37 D C -0.696 175.228 176.300 -0.627 0.000 1.326 37 D CA -0.421 53.263 54.000 -0.526 0.000 0.973 37 D CB 0.538 41.192 40.800 -0.244 0.000 1.255 37 D HN 0.594 nan 8.370 nan 0.000 0.558 38 N N 2.825 121.178 118.700 -0.578 0.000 3.105 38 N HA -0.046 4.697 4.740 0.004 0.000 0.309 38 N C -0.359 175.084 175.510 -0.113 0.000 1.291 38 N CA 0.241 53.120 53.050 -0.284 0.000 1.153 38 N CB 0.171 38.672 38.487 0.024 0.000 1.447 38 N HN 0.420 nan 8.380 nan 0.000 0.555 39 D N -1.841 118.476 120.400 -0.138 0.000 3.014 39 D HA 0.151 4.793 4.640 0.004 0.000 0.302 39 D C -0.779 175.473 176.300 -0.081 0.000 1.598 39 D CA -0.119 53.838 54.000 -0.072 0.000 0.887 39 D CB 0.357 41.134 40.800 -0.039 0.000 1.580 39 D HN 0.394 nan 8.370 nan 0.000 0.424 40 A N -0.100 122.653 122.820 -0.112 0.000 2.616 40 A HA 0.817 5.139 4.320 0.004 0.000 0.253 40 A C 1.215 178.753 177.584 -0.078 0.000 1.239 40 A CA 0.436 52.415 52.037 -0.097 0.000 0.914 40 A CB 0.532 19.458 19.000 -0.124 0.000 1.454 40 A HN 0.006 nan 8.150 nan 0.000 0.460 41 A N -0.841 121.937 122.820 -0.070 0.000 2.014 41 A HA 0.280 4.602 4.320 0.004 0.000 0.218 41 A C 1.256 178.806 177.584 -0.056 0.000 1.163 41 A CA 1.852 53.856 52.037 -0.055 0.000 0.652 41 A CB -0.392 18.578 19.000 -0.049 0.000 0.808 41 A HN 0.973 nan 8.150 nan 0.000 0.449 42 S N 0.115 115.770 115.700 -0.075 0.000 2.667 42 S HA 0.510 4.982 4.470 0.004 0.000 0.304 42 S C -2.702 171.847 174.600 -0.085 0.000 1.135 42 S CA -1.358 56.803 58.200 -0.066 0.000 1.125 42 S CB 0.936 64.092 63.200 -0.073 0.000 0.996 42 S HN 0.095 nan 8.310 nan 0.000 0.474 43 P HA 0.112 nan 4.420 nan 0.000 0.271 43 P C -0.336 177.051 177.300 0.145 0.000 1.535 43 P CA 0.121 63.189 63.100 -0.054 0.000 0.820 43 P CB -0.358 31.352 31.700 0.015 0.000 1.606 44 R N -1.988 118.594 120.500 0.135 0.000 2.930 44 R HA 0.739 5.082 4.340 0.004 0.000 0.257 44 R C -0.424 176.087 176.300 0.352 0.000 1.107 44 R CA -1.403 54.888 56.100 0.318 0.000 0.999 44 R CB 0.350 30.739 30.300 0.149 0.000 1.209 44 R HN -0.199 nan 8.270 nan 0.000 0.486 45 M N 2.076 121.884 119.600 0.347 0.000 2.200 45 M HA 0.229 4.711 4.480 0.004 0.000 0.355 45 M C -0.711 175.548 176.300 -0.069 0.000 1.283 45 M CA -0.243 55.215 55.300 0.264 0.000 1.124 45 M CB 1.224 34.003 32.600 0.298 0.000 1.625 45 M HN 0.571 nan 8.290 nan 0.000 0.463 46 V N 3.558 123.355 119.914 -0.196 0.000 3.074 46 V HA 0.921 5.043 4.120 0.004 0.000 0.314 46 V C -2.907 172.903 176.094 -0.473 0.000 1.117 46 V CA -2.236 59.749 62.300 -0.526 0.000 1.014 46 V CB 1.804 33.439 31.823 -0.313 0.000 1.057 46 V HN 0.786 nan 8.190 nan 0.000 0.438 47 P HA 0.602 nan 4.420 nan 0.000 0.282 47 P C -0.628 176.583 177.300 -0.149 0.000 1.249 47 P CA -0.482 62.528 63.100 -0.150 0.000 0.806 47 P CB 0.864 32.545 31.700 -0.032 0.000 0.984 48 R N 0.677 121.095 120.500 -0.136 0.000 2.549 48 R HA 0.538 4.880 4.340 0.004 0.000 0.344 48 R C -0.144 176.071 176.300 -0.141 0.000 0.979 48 R CA -0.244 55.770 56.100 -0.144 0.000 1.140 48 R CB 0.448 30.641 30.300 -0.178 0.000 1.377 48 R HN 0.488 nan 8.270 nan 0.000 0.541 49 A N 1.133 123.826 122.820 -0.212 0.000 2.422 49 A HA 0.614 4.936 4.320 0.004 0.000 0.302 49 A C -2.212 175.191 177.584 -0.301 0.000 1.041 49 A CA -1.374 50.470 52.037 -0.323 0.000 0.708 49 A CB 1.938 20.493 19.000 -0.741 0.000 1.257 49 A HN -0.190 nan 8.150 nan 0.000 0.414 50 P HA -0.133 nan 4.420 nan 0.000 0.218 50 P C 0.938 178.290 177.300 0.086 0.000 1.146 50 P CA 1.344 64.459 63.100 0.025 0.000 0.813 50 P CB 0.028 31.797 31.700 0.115 0.000 0.778 51 W N -2.954 118.408 121.300 0.102 0.000 3.438 51 W HA 0.318 4.980 4.660 0.003 0.000 0.322 51 W C 0.348 176.948 176.519 0.136 0.000 1.261 51 W CA -0.034 57.368 57.345 0.095 0.000 1.788 51 W CB -0.897 28.601 29.460 0.064 0.000 1.065 51 W HN -0.050 nan 8.180 nan 0.000 0.715 52 M N 0.569 120.147 119.600 -0.036 0.000 2.304 52 M HA 0.088 4.570 4.480 0.004 0.000 0.281 52 M C 0.875 177.347 176.300 0.288 0.000 1.014 52 M CA 0.512 55.874 55.300 0.103 0.000 1.054 52 M CB -0.291 32.360 32.600 0.085 0.000 1.551 52 M HN 0.034 nan 8.290 nan 0.000 0.548 53 E N 1.755 122.073 120.200 0.198 0.000 2.405 53 E HA -0.093 4.259 4.350 0.004 0.000 0.194 53 E C 1.289 178.013 176.600 0.207 0.000 1.149 53 E CA 0.197 56.724 56.400 0.213 0.000 0.933 53 E CB -0.036 29.731 29.700 0.111 0.000 1.028 53 E HN 0.406 nan 8.360 nan 0.000 0.487 54 Q N 0.342 120.263 119.800 0.201 0.000 2.135 54 Q HA 0.126 4.469 4.340 0.004 0.000 0.222 54 Q C -0.320 175.750 176.000 0.116 0.000 0.808 54 Q CA -0.017 55.875 55.803 0.148 0.000 1.049 54 Q CB 0.532 29.341 28.738 0.117 0.000 1.168 54 Q HN 0.014 nan 8.270 nan 0.000 0.483 55 E N 0.875 121.158 120.200 0.138 0.000 2.283 55 E HA 0.593 4.946 4.350 0.004 0.000 0.267 55 E C -0.064 176.577 176.600 0.069 0.000 1.045 55 E CA -0.313 56.054 56.400 -0.054 0.000 0.884 55 E CB 1.406 30.804 29.700 -0.505 0.000 1.106 55 E HN 0.332 nan 8.360 nan 0.000 0.408 56 G N -0.107 108.696 108.800 0.006 0.000 2.552 56 G HA2 0.245 4.207 3.960 0.004 0.000 0.318 56 G HA3 0.245 4.207 3.960 0.004 0.000 0.318 56 G C 0.804 175.809 174.900 0.175 0.000 1.240 56 G CA -0.374 44.800 45.100 0.123 0.000 1.002 56 G HN 0.381 nan 8.290 nan 0.000 0.493 57 S N -0.462 115.365 115.700 0.211 0.000 2.372 57 S HA -0.207 4.265 4.470 0.004 0.000 0.227 57 S C 2.102 176.803 174.600 0.167 0.000 1.044 57 S CA 1.909 60.243 58.200 0.224 0.000 1.050 57 S CB -0.333 62.961 63.200 0.156 0.000 0.901 57 S HN 0.729 nan 8.310 nan 0.000 0.447 58 E N 0.372 120.643 120.200 0.119 0.000 2.169 58 E HA -0.233 4.119 4.350 0.004 0.000 0.202 58 E C 1.679 178.335 176.600 0.093 0.000 1.016 58 E CA 1.647 58.105 56.400 0.098 0.000 0.817 58 E CB -0.342 29.415 29.700 0.095 0.000 0.736 58 E HN 0.749 nan 8.360 nan 0.000 0.462 59 Y N -1.763 118.486 120.300 -0.084 0.000 2.301 59 Y HA 0.029 4.581 4.550 0.003 0.000 0.295 59 Y C 1.716 177.525 175.900 -0.151 0.000 1.119 59 Y CA 1.166 59.148 58.100 -0.197 0.000 1.162 59 Y CB -0.453 37.768 38.460 -0.397 0.000 1.046 59 Y HN 0.077 nan 8.280 nan 0.000 0.538 60 W N 1.050 122.445 121.300 0.159 0.000 2.402 60 W HA -0.155 4.507 4.660 0.004 0.000 0.286 60 W C 1.828 178.328 176.519 -0.030 0.000 1.221 60 W CA 0.598 57.978 57.345 0.058 0.000 1.257 60 W CB -0.006 29.538 29.460 0.140 0.000 1.120 60 W HN 0.105 nan 8.180 nan 0.000 0.551 61 D N -0.090 120.426 120.400 0.193 0.000 2.085 61 D HA -0.163 4.480 4.640 0.004 0.000 0.199 61 D C 2.114 178.411 176.300 -0.004 0.000 0.981 61 D CA 1.063 55.118 54.000 0.092 0.000 0.834 61 D CB -0.771 40.076 40.800 0.079 0.000 0.992 61 D HN -0.002 nan 8.370 nan 0.000 0.457 62 R N 0.986 121.452 120.500 -0.056 0.000 2.113 62 R HA -0.185 4.157 4.340 0.004 0.000 0.244 62 R C 1.674 177.870 176.300 -0.173 0.000 1.142 62 R CA 1.352 57.386 56.100 -0.110 0.000 0.953 62 R CB -0.042 30.183 30.300 -0.125 0.000 0.860 62 R HN 0.108 nan 8.270 nan 0.000 0.438 63 E N -0.330 119.719 120.200 -0.252 0.000 2.150 63 E HA -0.085 4.267 4.350 0.004 0.000 0.193 63 E C 1.932 178.425 176.600 -0.179 0.000 0.985 63 E CA 1.523 57.769 56.400 -0.256 0.000 0.814 63 E CB -0.256 29.242 29.700 -0.337 0.000 0.752 63 E HN 0.423 nan 8.360 nan 0.000 0.466 64 T N 0.952 115.448 114.554 -0.096 0.000 2.777 64 T HA -0.112 4.241 4.350 0.004 0.000 0.266 64 T C 1.912 176.497 174.700 -0.192 0.000 1.040 64 T CA 0.916 62.943 62.100 -0.122 0.000 1.141 64 T CB -0.039 68.846 68.868 0.029 0.000 0.868 64 T HN 0.126 nan 8.240 nan 0.000 0.444 65 R N 0.861 121.280 120.500 -0.134 0.000 2.096 65 R HA -0.132 4.210 4.340 0.004 0.000 0.240 65 R C 2.678 178.856 176.300 -0.202 0.000 1.139 65 R CA 1.803 57.821 56.100 -0.136 0.000 0.952 65 R CB -0.406 29.835 30.300 -0.098 0.000 0.854 65 R HN 0.266 nan 8.270 nan 0.000 0.436 66 S N -0.022 115.544 115.700 -0.224 0.000 2.356 66 S HA -0.124 4.348 4.470 0.004 0.000 0.223 66 S C 1.916 176.299 174.600 -0.362 0.000 1.032 66 S CA 1.198 59.245 58.200 -0.256 0.000 1.005 66 S CB -0.206 62.852 63.200 -0.236 0.000 0.867 66 S HN 0.562 nan 8.310 nan 0.000 0.449 67 A N 2.012 124.544 122.820 -0.479 0.000 1.845 67 A HA -0.124 4.198 4.320 0.004 0.000 0.215 67 A C 2.118 179.194 177.584 -0.845 0.000 1.195 67 A CA 1.456 53.032 52.037 -0.767 0.000 0.616 67 A CB -0.607 17.529 19.000 -1.440 0.000 0.832 67 A HN 0.434 nan 8.150 nan 0.000 0.443 68 R N -0.469 119.627 120.500 -0.674 0.000 2.105 68 R HA -0.140 4.202 4.340 0.004 0.000 0.239 68 R C 1.667 177.753 176.300 -0.356 0.000 1.135 68 R CA 1.506 57.388 56.100 -0.363 0.000 0.967 68 R CB -0.417 29.791 30.300 -0.154 0.000 0.861 68 R HN 0.511 nan 8.270 nan 0.000 0.442 69 D N -0.414 119.783 120.400 -0.339 0.000 2.149 69 D HA -0.076 4.566 4.640 0.004 0.000 0.201 69 D C 1.694 177.772 176.300 -0.370 0.000 0.972 69 D CA 1.291 55.120 54.000 -0.286 0.000 0.835 69 D CB -0.052 40.614 40.800 -0.224 0.000 0.966 69 D HN 0.161 nan 8.370 nan 0.000 0.476 70 T N 0.605 114.853 114.554 -0.508 0.000 2.788 70 T HA -0.089 4.263 4.350 0.004 0.000 0.268 70 T C 1.944 176.095 174.700 -0.916 0.000 1.044 70 T CA 1.255 62.956 62.100 -0.665 0.000 1.139 70 T CB -0.081 68.381 68.868 -0.676 0.000 0.867 70 T HN 0.161 nan 8.240 nan 0.000 0.454 71 A N 1.172 123.354 122.820 -1.063 0.000 1.968 71 A HA -0.091 4.231 4.320 0.004 0.000 0.217 71 A C 2.260 179.632 177.584 -0.353 0.000 1.169 71 A CA 1.144 52.567 52.037 -1.023 0.000 0.638 71 A CB -0.458 17.978 19.000 -0.940 0.000 0.812 71 A HN 0.518 nan 8.150 nan 0.000 0.446 72 Q N -0.414 119.220 119.800 -0.278 0.000 2.083 72 Q HA -0.064 4.278 4.340 0.004 0.000 0.198 72 Q C 1.930 177.880 176.000 -0.082 0.000 0.969 72 Q CA 1.159 56.881 55.803 -0.135 0.000 0.838 72 Q CB -0.239 28.422 28.738 -0.129 0.000 0.900 72 Q HN 0.622 nan 8.270 nan 0.000 0.436 73 I N 0.058 120.562 120.570 -0.110 0.000 2.335 73 I HA -0.237 3.935 4.170 0.004 0.000 0.251 73 I C 1.881 178.098 176.117 0.167 0.000 1.129 73 I CA 1.430 62.719 61.300 -0.018 0.000 1.402 73 I CB -0.780 37.191 38.000 -0.048 0.000 1.069 73 I HN 0.153 nan 8.210 nan 0.000 0.424 74 F N 1.091 120.973 119.950 -0.114 0.000 2.149 74 F HA -0.009 4.520 4.527 0.003 0.000 0.294 74 F C 2.700 178.485 175.800 -0.025 0.000 1.095 74 F CA 0.789 58.773 58.000 -0.028 0.000 1.276 74 F CB -1.078 37.994 39.000 0.121 0.000 1.023 74 F HN 0.029 nan 8.300 nan 0.000 0.480 75 R N 0.524 121.124 120.500 0.168 0.000 2.113 75 R HA -0.193 4.149 4.340 0.004 0.000 0.244 75 R C 2.124 178.428 176.300 0.007 0.000 1.142 75 R CA 1.977 58.123 56.100 0.076 0.000 0.953 75 R CB -0.692 29.631 30.300 0.038 0.000 0.860 75 R HN 0.161 nan 8.270 nan 0.000 0.438 76 V N 1.695 121.598 119.914 -0.019 0.000 2.237 76 V HA -0.279 3.843 4.120 0.004 0.000 0.245 76 V C 2.065 178.080 176.094 -0.131 0.000 1.046 76 V CA 2.103 64.357 62.300 -0.076 0.000 1.007 76 V CB -0.692 31.080 31.823 -0.084 0.000 0.638 76 V HN 0.423 nan 8.190 nan 0.000 0.445 77 N N 0.165 118.780 118.700 -0.141 0.000 2.060 77 N HA -0.192 4.550 4.740 0.004 0.000 0.195 77 N C 1.773 177.098 175.510 -0.309 0.000 1.028 77 N CA 1.626 54.518 53.050 -0.264 0.000 0.861 77 N CB -0.641 37.647 38.487 -0.332 0.000 1.029 77 N HN 0.381 nan 8.380 nan 0.000 0.428 78 L N 0.784 121.889 121.223 -0.198 0.000 1.990 78 L HA -0.215 4.127 4.340 0.004 0.000 0.213 78 L C 2.612 179.362 176.870 -0.199 0.000 1.072 78 L CA 1.377 56.123 54.840 -0.156 0.000 0.755 78 L CB -0.339 41.723 42.059 0.005 0.000 0.889 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 R N -0.634 119.768 120.500 -0.163 0.000 2.080 79 R HA -0.170 4.172 4.340 0.004 0.000 0.236 79 R C 2.249 178.377 176.300 -0.287 0.000 1.137 79 R CA 2.193 58.185 56.100 -0.179 0.000 0.943 79 R CB -0.743 29.475 30.300 -0.137 0.000 0.846 79 R HN 0.390 nan 8.270 nan 0.000 0.431 80 T N 1.614 115.957 114.554 -0.351 0.000 2.737 80 T HA -0.167 4.185 4.350 0.004 0.000 0.269 80 T C 1.869 176.078 174.700 -0.818 0.000 1.040 80 T CA 1.256 63.037 62.100 -0.532 0.000 1.142 80 T CB -0.140 68.432 68.868 -0.493 0.000 0.861 80 T HN 0.156 nan 8.240 nan 0.000 0.456 81 L N 0.049 120.871 121.223 -0.669 0.000 2.102 81 L HA 0.104 4.446 4.340 0.004 0.000 0.202 81 L C 2.820 179.455 176.870 -0.390 0.000 1.076 81 L CA 0.877 55.315 54.840 -0.669 0.000 0.761 81 L CB -0.421 41.063 42.059 -0.958 0.000 0.921 81 L HN 0.094 nan 8.230 nan 0.000 0.444 82 R N 0.377 120.692 120.500 -0.308 0.000 2.185 82 R HA -0.186 4.156 4.340 0.004 0.000 0.247 82 R C 2.048 178.275 176.300 -0.122 0.000 1.159 82 R CA 1.563 57.565 56.100 -0.164 0.000 0.988 82 R CB -0.421 29.768 30.300 -0.184 0.000 0.871 82 R HN 0.421 nan 8.270 nan 0.000 0.458 83 G N -0.249 108.410 108.800 -0.235 0.000 2.464 83 G HA2 -0.262 3.700 3.960 0.004 0.000 0.214 83 G HA3 -0.262 3.700 3.960 0.004 0.000 0.214 83 G C 0.808 175.652 174.900 -0.093 0.000 1.218 83 G CA 0.710 45.692 45.100 -0.196 0.000 0.794 83 G HN 0.275 nan 8.290 nan 0.000 0.542 84 Y N 0.331 120.524 120.300 -0.178 0.000 2.069 84 Y HA -0.160 4.392 4.550 0.004 0.000 0.278 84 Y C 2.395 178.179 175.900 -0.193 0.000 1.175 84 Y CA 0.734 58.685 58.100 -0.249 0.000 1.134 84 Y CB -1.223 36.973 38.460 -0.440 0.000 0.965 84 Y HN 0.338 nan 8.280 nan 0.000 0.498 85 Y N 0.562 120.961 120.300 0.165 0.000 2.488 85 Y HA 0.008 4.560 4.550 0.004 0.000 0.319 85 Y C 0.921 176.874 175.900 0.089 0.000 1.212 85 Y CA -0.071 58.114 58.100 0.142 0.000 1.273 85 Y CB -0.591 37.989 38.460 0.199 0.000 1.074 85 Y HN 0.181 nan 8.280 nan 0.000 0.503 86 N N 2.239 121.035 118.700 0.160 0.000 2.699 86 N HA -0.250 4.492 4.740 0.004 0.000 0.256 86 N C -0.848 174.724 175.510 0.104 0.000 0.993 86 N CA 0.760 53.871 53.050 0.102 0.000 0.759 86 N CB -0.669 37.874 38.487 0.093 0.000 0.906 86 N HN 0.575 nan 8.380 nan 0.000 0.541 87 Q N -0.078 119.777 119.800 0.091 0.000 2.241 87 Q HA 0.289 4.631 4.340 0.004 0.000 0.254 87 Q C 0.206 176.244 176.000 0.063 0.000 0.917 87 Q CA -0.626 55.231 55.803 0.090 0.000 0.919 87 Q CB 1.001 29.770 28.738 0.051 0.000 1.237 87 Q HN 0.365 nan 8.270 nan 0.000 0.434 88 S N 1.264 117.021 115.700 0.094 0.000 3.116 88 S HA -0.178 4.294 4.470 0.004 0.000 0.367 88 S C 0.721 175.374 174.600 0.089 0.000 1.202 88 S CA 0.152 58.406 58.200 0.089 0.000 1.018 88 S CB 0.299 63.563 63.200 0.107 0.000 0.726 88 S HN 0.780 nan 8.310 nan 0.000 0.506 89 E N 2.038 122.270 120.200 0.054 0.000 2.511 89 E HA -0.020 4.332 4.350 0.004 0.000 0.196 89 E C 1.724 178.365 176.600 0.068 0.000 1.066 89 E CA 0.571 56.998 56.400 0.044 0.000 0.871 89 E CB -0.206 29.505 29.700 0.019 0.000 0.863 89 E HN 0.867 nan 8.360 nan 0.000 0.520 90 A N 0.532 123.399 122.820 0.077 0.000 1.984 90 A HA 0.187 4.509 4.320 0.004 0.000 0.214 90 A C 1.418 179.051 177.584 0.082 0.000 1.173 90 A CA 0.718 52.794 52.037 0.065 0.000 0.673 90 A CB -0.253 18.775 19.000 0.047 0.000 0.830 90 A HN 0.261 nan 8.150 nan 0.000 0.453 91 G N -0.525 108.356 108.800 0.135 0.000 2.572 91 G HA2 0.406 4.368 3.960 0.004 0.000 0.261 91 G HA3 0.406 4.368 3.960 0.004 0.000 0.261 91 G C -0.051 174.933 174.900 0.141 0.000 1.197 91 G CA 0.519 45.676 45.100 0.095 0.000 0.870 91 G HN 0.436 nan 8.290 nan 0.000 0.548 92 S N -0.336 115.332 115.700 -0.053 0.000 2.451 92 S HA 0.577 5.049 4.470 0.004 0.000 0.301 92 S C -0.438 174.052 174.600 -0.182 0.000 1.116 92 S CA -0.818 57.393 58.200 0.019 0.000 1.093 92 S CB 0.427 63.622 63.200 -0.007 0.000 1.017 92 S HN 0.629 nan 8.310 nan 0.000 0.482 93 H N 1.638 120.721 119.070 0.021 0.000 2.855 93 H HA 0.501 5.060 4.556 0.004 0.000 0.363 93 H C -0.799 174.540 175.328 0.019 0.000 1.185 93 H CA -0.964 55.067 56.048 -0.027 0.000 1.174 93 H CB 2.069 31.836 29.762 0.008 0.000 1.857 93 H HN 0.530 nan 8.280 nan 0.000 0.565 94 T N 2.283 116.878 114.554 0.069 0.000 2.840 94 T HA 0.272 4.624 4.350 0.004 0.000 0.287 94 T C -0.672 174.132 174.700 0.173 0.000 0.991 94 T CA -0.619 61.538 62.100 0.096 0.000 0.964 94 T CB 1.188 70.070 68.868 0.024 0.000 0.954 94 T HN 0.161 nan 8.240 nan 0.000 0.438 95 L N 3.743 125.102 121.223 0.226 0.000 2.313 95 L HA 0.590 4.932 4.340 0.004 0.000 0.283 95 L C -0.612 176.394 176.870 0.227 0.000 1.013 95 L CA -0.082 54.880 54.840 0.204 0.000 0.816 95 L CB 1.470 43.534 42.059 0.009 0.000 1.236 95 L HN 0.620 nan 8.230 nan 0.000 0.419 96 Q N 3.490 123.451 119.800 0.268 0.000 2.377 96 Q HA 0.546 4.888 4.340 0.004 0.000 0.271 96 Q C -1.964 174.302 176.000 0.444 0.000 1.077 96 Q CA -0.459 55.548 55.803 0.340 0.000 0.820 96 Q CB 2.691 31.582 28.738 0.255 0.000 1.347 96 Q HN 0.644 nan 8.270 nan 0.000 0.444 97 W N 4.683 126.125 121.300 0.236 0.000 3.259 97 W HA 0.603 5.266 4.660 0.004 0.000 0.331 97 W C -1.906 174.696 176.519 0.137 0.000 1.144 97 W CA -0.701 56.687 57.345 0.071 0.000 1.227 97 W CB 1.446 30.997 29.460 0.152 0.000 1.371 97 W HN 0.659 nan 8.180 nan 0.000 0.491 98 M N 5.038 124.530 119.600 -0.179 0.000 2.484 98 M HA 0.712 5.194 4.480 0.004 0.000 0.289 98 M C -1.895 174.178 176.300 -0.378 0.000 1.206 98 M CA -0.678 54.413 55.300 -0.348 0.000 0.892 98 M CB 2.985 35.620 32.600 0.058 0.000 1.712 98 M HN 0.602 nan 8.290 nan 0.000 0.462 99 H N -0.302 118.495 119.070 -0.456 0.000 3.037 99 H HA 0.987 5.545 4.556 0.004 0.000 0.355 99 H C -1.129 173.808 175.328 -0.653 0.000 1.263 99 H CA -0.500 55.229 56.048 -0.531 0.000 1.129 99 H CB 1.739 31.215 29.762 -0.477 0.000 1.861 99 H HN 1.185 nan 8.280 nan 0.000 0.546 100 G N -0.640 107.627 108.800 -0.888 0.000 2.579 100 G HA2 0.482 4.444 3.960 0.004 0.000 0.292 100 G HA3 0.482 4.444 3.960 0.004 0.000 0.292 100 G C -1.274 173.419 174.900 -0.345 0.000 1.484 100 G CA -0.500 44.296 45.100 -0.507 0.000 0.813 100 G HN 1.261 nan 8.290 nan 0.000 0.515 101 c N -0.267 118.330 118.600 -0.005 0.000 2.417 101 c HA 0.880 5.453 4.570 0.004 0.000 0.324 101 c C -0.269 173.829 174.090 0.014 0.000 1.240 101 c CA -1.219 55.131 56.329 0.035 0.000 1.632 101 c CB 0.895 43.504 42.510 0.164 0.000 2.241 101 c HN 0.770 nan 8.230 nan 0.000 0.499 102 E N 2.017 122.145 120.200 -0.119 0.000 2.151 102 E HA 0.547 4.899 4.350 0.004 0.000 0.275 102 E C -0.835 175.650 176.600 -0.192 0.000 0.936 102 E CA -0.328 56.016 56.400 -0.094 0.000 0.777 102 E CB 1.538 31.201 29.700 -0.061 0.000 1.108 102 E HN 0.623 nan 8.360 nan 0.000 0.401 103 L N 2.329 123.515 121.223 -0.061 0.000 2.350 103 L HA 0.385 4.727 4.340 0.004 0.000 0.275 103 L C 1.065 177.923 176.870 -0.019 0.000 1.099 103 L CA -0.612 54.214 54.840 -0.023 0.000 0.808 103 L CB 0.853 42.933 42.059 0.036 0.000 1.149 103 L HN 0.638 nan 8.230 nan 0.000 0.442 104 G N 2.087 110.883 108.800 -0.006 0.000 2.683 104 G HA2 0.168 4.130 3.960 0.004 0.000 0.260 104 G HA3 0.168 4.130 3.960 0.004 0.000 0.260 104 G C -1.845 173.071 174.900 0.026 0.000 1.238 104 G CA -0.809 44.292 45.100 0.002 0.000 0.934 104 G HN 0.494 nan 8.290 nan 0.000 0.534 105 P HA -0.071 nan 4.420 nan 0.000 0.218 105 P C 1.353 178.683 177.300 0.051 0.000 1.148 105 P CA 1.429 64.544 63.100 0.024 0.000 0.822 105 P CB 0.063 31.769 31.700 0.010 0.000 0.784 106 D N -1.081 119.349 120.400 0.051 0.000 2.392 106 D HA -0.141 4.501 4.640 0.004 0.000 0.228 106 D C 0.712 177.067 176.300 0.092 0.000 1.003 106 D CA 0.384 54.420 54.000 0.060 0.000 0.917 106 D CB -0.195 40.636 40.800 0.052 0.000 0.890 106 D HN 0.044 nan 8.370 nan 0.000 0.532 107 R N -0.793 119.779 120.500 0.120 0.000 3.489 107 R HA -0.125 4.217 4.340 0.004 0.000 0.489 107 R C 0.367 176.822 176.300 0.259 0.000 0.770 107 R CA 0.670 56.889 56.100 0.198 0.000 1.404 107 R CB -1.644 28.800 30.300 0.240 0.000 2.091 107 R HN 0.364 nan 8.270 nan 0.000 0.456 108 R N 0.442 121.049 120.500 0.179 0.000 2.720 108 R HA 0.331 4.673 4.340 0.004 0.000 0.272 108 R C -0.226 176.195 176.300 0.202 0.000 0.991 108 R CA -0.604 55.618 56.100 0.203 0.000 1.010 108 R CB 0.640 31.026 30.300 0.143 0.000 1.141 108 R HN -0.064 nan 8.270 nan 0.000 0.494 109 F N 3.686 123.690 119.950 0.090 0.000 2.537 109 F HA -0.187 4.342 4.527 0.004 0.000 0.402 109 F C 0.634 176.469 175.800 0.058 0.000 1.005 109 F CA 0.415 58.457 58.000 0.069 0.000 1.203 109 F CB 0.536 39.567 39.000 0.052 0.000 0.955 109 F HN 0.556 nan 8.300 nan 0.000 0.547 110 L N 6.496 127.434 121.223 -0.475 0.000 2.347 110 L HA 0.374 4.717 4.340 0.004 0.000 0.196 110 L C 0.187 176.767 176.870 -0.484 0.000 1.072 110 L CA 1.048 55.704 54.840 -0.306 0.000 0.817 110 L CB -0.235 41.713 42.059 -0.184 0.000 1.029 110 L HN 0.748 nan 8.230 nan 0.000 0.478 111 R N -1.424 118.543 120.500 -0.888 0.000 2.712 111 R HA 0.658 5.000 4.340 0.004 0.000 0.272 111 R C -1.098 174.927 176.300 -0.457 0.000 1.032 111 R CA -0.498 55.292 56.100 -0.516 0.000 0.874 111 R CB 0.575 30.808 30.300 -0.111 0.000 1.256 111 R HN 0.105 nan 8.270 nan 0.000 0.468 112 G N 0.601 109.459 108.800 0.097 0.000 2.612 112 G HA2 0.666 4.628 3.960 0.004 0.000 0.298 112 G HA3 0.666 4.628 3.960 0.004 0.000 0.298 112 G C -1.829 173.207 174.900 0.228 0.000 1.336 112 G CA -0.878 44.341 45.100 0.198 0.000 0.953 112 G HN 0.660 nan 8.290 nan 0.000 0.482 113 Y N -1.310 119.075 120.300 0.142 0.000 2.562 113 Y HA 0.863 5.415 4.550 0.004 0.000 0.345 113 Y C -0.760 175.236 175.900 0.160 0.000 1.045 113 Y CA -1.498 56.676 58.100 0.123 0.000 1.028 113 Y CB 2.238 40.750 38.460 0.088 0.000 1.297 113 Y HN 0.706 nan 8.280 nan 0.000 0.463 114 E N 2.280 122.675 120.200 0.325 0.000 2.451 114 E HA 0.435 4.788 4.350 0.004 0.000 0.295 114 E C -2.168 174.710 176.600 0.465 0.000 0.966 114 E CA -0.620 55.978 56.400 0.329 0.000 0.808 114 E CB 1.956 31.851 29.700 0.324 0.000 1.242 114 E HN 0.864 nan 8.360 nan 0.000 0.412 115 Q N 2.448 122.518 119.800 0.451 0.000 2.527 115 Q HA 0.478 4.820 4.340 0.004 0.000 0.280 115 Q C -1.523 174.754 176.000 0.462 0.000 0.977 115 Q CA -0.920 55.210 55.803 0.544 0.000 0.837 115 Q CB 1.113 30.110 28.738 0.431 0.000 1.454 115 Q HN 0.282 nan 8.270 nan 0.000 0.387 116 F N 0.423 120.710 119.950 0.562 0.000 2.483 116 F HA 0.903 5.432 4.527 0.004 0.000 0.329 116 F C -0.083 175.956 175.800 0.398 0.000 1.064 116 F CA -0.480 57.805 58.000 0.475 0.000 0.986 116 F CB 2.374 41.567 39.000 0.323 0.000 1.218 116 F HN 0.794 nan 8.300 nan 0.000 0.484 117 A N 1.615 124.744 122.820 0.515 0.000 2.459 117 A HA 0.599 4.921 4.320 0.004 0.000 0.296 117 A C -2.414 175.386 177.584 0.361 0.000 1.039 117 A CA -0.515 51.765 52.037 0.406 0.000 0.698 117 A CB 0.841 20.018 19.000 0.295 0.000 1.261 117 A HN 0.630 nan 8.150 nan 0.000 0.405 118 Y N 2.046 122.454 120.300 0.180 0.000 2.345 118 Y HA 0.478 5.030 4.550 0.004 0.000 0.331 118 Y C -0.272 175.673 175.900 0.076 0.000 0.959 118 Y CA -0.860 57.287 58.100 0.078 0.000 1.204 118 Y CB 0.869 39.334 38.460 0.009 0.000 1.135 118 Y HN 0.865 nan 8.280 nan 0.000 0.477 119 D N 4.699 124.919 120.400 -0.300 0.000 2.760 119 D HA -0.154 4.488 4.640 0.004 0.000 0.244 119 D C 1.153 177.381 176.300 -0.119 0.000 1.123 119 D CA 1.726 55.540 54.000 -0.310 0.000 0.719 119 D CB -1.134 39.352 40.800 -0.522 0.000 1.045 119 D HN 1.210 nan 8.370 nan 0.000 0.426 120 G N -0.069 108.716 108.800 -0.024 0.000 2.196 120 G HA2 -0.388 3.574 3.960 0.004 0.000 0.268 120 G HA3 -0.388 3.574 3.960 0.004 0.000 0.268 120 G C 0.394 175.321 174.900 0.045 0.000 0.975 120 G CA 1.128 46.235 45.100 0.013 0.000 0.648 120 G HN 0.648 nan 8.290 nan 0.000 0.538 121 K N 0.573 121.018 120.400 0.076 0.000 2.207 121 K HA 0.438 4.760 4.320 0.004 0.000 0.255 121 K C -0.881 175.847 176.600 0.214 0.000 0.941 121 K CA -0.892 55.466 56.287 0.119 0.000 0.825 121 K CB 0.786 33.344 32.500 0.098 0.000 1.119 121 K HN -0.016 nan 8.250 nan 0.000 0.430 122 D N 3.109 123.630 120.400 0.201 0.000 2.472 122 D HA -0.031 4.612 4.640 0.004 0.000 0.248 122 D C 0.005 176.499 176.300 0.324 0.000 1.174 122 D CA 0.582 54.732 54.000 0.251 0.000 0.883 122 D CB 0.371 41.283 40.800 0.186 0.000 1.149 122 D HN 0.473 nan 8.370 nan 0.000 0.488 123 Y N 2.620 123.079 120.300 0.265 0.000 2.453 123 Y HA 0.299 4.851 4.550 0.004 0.000 0.273 123 Y C -0.113 175.926 175.900 0.232 0.000 1.130 123 Y CA -0.011 58.243 58.100 0.258 0.000 1.271 123 Y CB 0.491 39.120 38.460 0.282 0.000 1.253 123 Y HN 0.337 nan 8.280 nan 0.000 0.512 124 L N 0.658 122.129 121.223 0.413 0.000 2.408 124 L HA 0.508 4.851 4.340 0.004 0.000 0.268 124 L C -1.191 176.013 176.870 0.556 0.000 0.986 124 L CA -0.197 54.854 54.840 0.352 0.000 0.820 124 L CB 2.243 44.479 42.059 0.296 0.000 1.303 124 L HN 0.051 nan 8.230 nan 0.000 0.411 125 T N 4.297 119.145 114.554 0.491 0.000 2.863 125 T HA 0.506 4.858 4.350 0.004 0.000 0.285 125 T C -1.130 173.839 174.700 0.448 0.000 1.009 125 T CA -0.428 61.952 62.100 0.467 0.000 0.989 125 T CB 1.617 70.657 68.868 0.286 0.000 1.004 125 T HN 0.454 nan 8.240 nan 0.000 0.455 126 L N 3.947 125.343 121.223 0.288 0.000 2.281 126 L HA 0.396 4.739 4.340 0.004 0.000 0.285 126 L C 0.232 177.064 176.870 -0.064 0.000 1.074 126 L CA -0.452 54.279 54.840 -0.182 0.000 0.817 126 L CB -0.035 41.778 42.059 -0.410 0.000 1.168 126 L HN 0.471 nan 8.230 nan 0.000 0.434 127 N N 3.443 122.081 118.700 -0.103 0.000 2.345 127 N HA -0.088 4.654 4.740 0.004 0.000 0.243 127 N C 1.035 176.540 175.510 -0.009 0.000 1.246 127 N CA 0.033 53.066 53.050 -0.027 0.000 0.863 127 N CB 0.582 39.048 38.487 -0.036 0.000 1.096 127 N HN 0.610 nan 8.380 nan 0.000 0.446 128 E N 1.414 121.633 120.200 0.032 0.000 2.086 128 E HA -0.262 4.090 4.350 0.004 0.000 0.205 128 E C 0.695 177.324 176.600 0.048 0.000 1.027 128 E CA 1.813 58.246 56.400 0.054 0.000 0.830 128 E CB -0.270 29.462 29.700 0.053 0.000 0.751 128 E HN 0.741 nan 8.360 nan 0.000 0.456 129 D N 0.029 120.442 120.400 0.023 0.000 2.390 129 D HA -0.112 4.530 4.640 0.004 0.000 0.235 129 D C 0.927 177.220 176.300 -0.011 0.000 1.040 129 D CA 0.178 54.188 54.000 0.016 0.000 0.923 129 D CB -0.398 40.406 40.800 0.007 0.000 0.886 129 D HN 0.179 nan 8.370 nan 0.000 0.532 130 L N -1.686 119.515 121.223 -0.035 0.000 4.312 130 L HA -0.334 4.009 4.340 0.004 0.000 0.427 130 L C 1.538 178.337 176.870 -0.119 0.000 1.149 130 L CA 0.774 55.562 54.840 -0.087 0.000 0.978 130 L CB -1.344 40.698 42.059 -0.029 0.000 1.963 130 L HN 0.338 nan 8.230 nan 0.000 0.970 131 R N 0.042 120.480 120.500 -0.102 0.000 2.335 131 R HA 0.125 4.467 4.340 0.004 0.000 0.210 131 R C 0.685 176.933 176.300 -0.087 0.000 0.892 131 R CA 0.856 56.910 56.100 -0.077 0.000 1.048 131 R CB 0.645 30.924 30.300 -0.035 0.000 1.067 131 R HN 0.472 nan 8.270 nan 0.000 0.524 132 S N -1.820 113.789 115.700 -0.151 0.000 2.615 132 S HA 0.402 4.875 4.470 0.004 0.000 0.269 132 S C -1.784 172.692 174.600 -0.207 0.000 1.161 132 S CA -1.044 57.093 58.200 -0.105 0.000 0.817 132 S CB 0.533 63.744 63.200 0.018 0.000 1.131 132 S HN 0.215 nan 8.310 nan 0.000 0.467 133 W N 1.087 122.435 121.300 0.081 0.000 2.496 133 W HA 0.625 5.287 4.660 0.003 0.000 0.327 133 W C -0.310 176.243 176.519 0.058 0.000 1.086 133 W CA -0.348 57.052 57.345 0.092 0.000 1.222 133 W CB 2.040 31.555 29.460 0.090 0.000 1.304 133 W HN 0.691 nan 8.180 nan 0.000 0.547 134 T N 1.807 116.543 114.554 0.303 0.000 2.809 134 T HA 0.645 4.997 4.350 0.004 0.000 0.284 134 T C 0.032 174.810 174.700 0.131 0.000 0.992 134 T CA -0.747 61.454 62.100 0.168 0.000 0.957 134 T CB 1.184 70.123 68.868 0.119 0.000 0.942 134 T HN 0.558 nan 8.240 nan 0.000 0.439 135 A N 2.524 125.368 122.820 0.041 0.000 2.406 135 A HA 0.584 4.906 4.320 0.004 0.000 0.243 135 A C 0.921 178.487 177.584 -0.031 0.000 1.082 135 A CA -0.331 51.668 52.037 -0.064 0.000 0.786 135 A CB 0.251 19.172 19.000 -0.132 0.000 1.029 135 A HN 0.728 nan 8.150 nan 0.000 0.495 136 V N 0.299 120.172 119.914 -0.069 0.000 3.001 136 V HA 0.078 4.201 4.120 0.004 0.000 0.228 136 V C 0.747 176.842 176.094 0.002 0.000 1.204 136 V CA 0.620 62.923 62.300 0.004 0.000 1.247 136 V CB -0.350 31.513 31.823 0.067 0.000 1.093 136 V HN 0.922 nan 8.190 nan 0.000 0.504 137 D N 1.676 122.072 120.400 -0.006 0.000 2.389 137 D HA 0.029 4.671 4.640 0.004 0.000 0.247 137 D C 0.645 176.941 176.300 -0.006 0.000 1.128 137 D CA 0.341 54.377 54.000 0.061 0.000 0.884 137 D CB 1.635 42.567 40.800 0.221 0.000 1.194 137 D HN 0.425 nan 8.370 nan 0.000 0.441 138 T N 1.484 116.051 114.554 0.022 0.000 3.928 138 T HA 0.325 4.677 4.350 0.004 0.000 0.247 138 T C 0.754 175.431 174.700 -0.039 0.000 0.955 138 T CA 0.080 62.172 62.100 -0.014 0.000 0.935 138 T CB -0.204 68.666 68.868 0.004 0.000 1.180 138 T HN 0.378 nan 8.240 nan 0.000 0.660 139 A N -0.503 122.266 122.820 -0.086 0.000 2.732 139 A HA 0.775 5.097 4.320 0.004 0.000 0.201 139 A C 1.792 179.165 177.584 -0.352 0.000 1.390 139 A CA 0.206 52.126 52.037 -0.194 0.000 1.064 139 A CB -0.271 18.650 19.000 -0.132 0.000 1.348 139 A HN 0.609 nan 8.150 nan 0.000 0.565 140 A N -0.099 122.474 122.820 -0.411 0.000 2.218 140 A HA 0.139 4.461 4.320 0.004 0.000 0.209 140 A C 1.644 178.960 177.584 -0.447 0.000 1.168 140 A CA 0.923 52.497 52.037 -0.772 0.000 0.804 140 A CB -0.345 17.869 19.000 -1.309 0.000 0.834 140 A HN 0.517 nan 8.150 nan 0.000 0.482 141 Q N -0.204 119.415 119.800 -0.303 0.000 2.197 141 Q HA -0.163 4.179 4.340 0.004 0.000 0.207 141 Q C 1.695 177.562 176.000 -0.222 0.000 0.984 141 Q CA 1.491 57.171 55.803 -0.204 0.000 0.869 141 Q CB -0.303 28.346 28.738 -0.150 0.000 0.906 141 Q HN 0.739 nan 8.270 nan 0.000 0.426 142 I N -0.187 120.185 120.570 -0.330 0.000 2.202 142 I HA -0.237 3.935 4.170 0.004 0.000 0.242 142 I C 2.114 178.082 176.117 -0.249 0.000 1.091 142 I CA 0.942 62.036 61.300 -0.344 0.000 1.368 142 I CB -0.186 37.428 38.000 -0.643 0.000 1.058 142 I HN 0.084 nan 8.210 nan 0.000 0.410 143 S N -0.088 115.464 115.700 -0.247 0.000 2.453 143 S HA -0.170 4.302 4.470 0.004 0.000 0.231 143 S C 1.770 176.270 174.600 -0.167 0.000 1.005 143 S CA 0.873 58.989 58.200 -0.140 0.000 0.949 143 S CB -0.163 63.033 63.200 -0.006 0.000 0.774 143 S HN 0.419 nan 8.310 nan 0.000 0.510 144 E N 1.669 121.779 120.200 -0.150 0.000 2.001 144 E HA -0.269 4.083 4.350 0.004 0.000 0.195 144 E C 2.016 178.597 176.600 -0.031 0.000 1.002 144 E CA 1.523 57.887 56.400 -0.060 0.000 0.819 144 E CB -0.224 29.454 29.700 -0.037 0.000 0.769 144 E HN 0.686 nan 8.360 nan 0.000 0.454 145 Q N 0.364 120.137 119.800 -0.044 0.000 2.500 145 Q HA -0.109 4.233 4.340 0.004 0.000 0.213 145 Q C 1.403 177.385 176.000 -0.029 0.000 0.974 145 Q CA 1.175 56.965 55.803 -0.021 0.000 0.918 145 Q CB -0.112 28.608 28.738 -0.031 0.000 0.980 145 Q HN 0.005 nan 8.270 nan 0.000 0.505 146 K N -0.074 120.289 120.400 -0.062 0.000 2.570 146 K HA 0.223 4.545 4.320 0.004 0.000 0.210 146 K C -0.114 176.431 176.600 -0.091 0.000 1.048 146 K CA 0.099 56.347 56.287 -0.064 0.000 1.167 146 K CB 0.444 32.903 32.500 -0.067 0.000 0.892 146 K HN 0.160 nan 8.250 nan 0.000 0.480 147 S N -0.796 114.860 115.700 -0.073 0.000 2.699 147 S HA 0.068 4.540 4.470 0.004 0.000 0.277 147 S C 0.910 175.580 174.600 0.116 0.000 1.062 147 S CA -0.413 57.722 58.200 -0.107 0.000 1.116 147 S CB 0.055 62.992 63.200 -0.439 0.000 0.977 147 S HN 0.279 nan 8.310 nan 0.000 0.498 148 N N 2.675 121.467 118.700 0.154 0.000 2.080 148 N HA -0.042 4.700 4.740 0.004 0.000 0.189 148 N C 0.995 176.577 175.510 0.119 0.000 1.036 148 N CA 1.528 54.695 53.050 0.195 0.000 0.846 148 N CB -0.514 38.062 38.487 0.148 0.000 1.015 148 N HN 0.265 nan 8.380 nan 0.000 0.423 149 D N 1.220 121.660 120.400 0.068 0.000 2.120 149 D HA -0.116 4.527 4.640 0.004 0.000 0.191 149 D C 1.757 178.091 176.300 0.057 0.000 0.994 149 D CA 1.728 55.757 54.000 0.047 0.000 0.838 149 D CB -0.687 40.125 40.800 0.021 0.000 0.976 149 D HN 0.240 nan 8.370 nan 0.000 0.447 150 A N -0.078 122.770 122.820 0.047 0.000 2.139 150 A HA -0.125 4.197 4.320 0.004 0.000 0.221 150 A C 1.163 178.814 177.584 0.112 0.000 1.159 150 A CA 1.742 53.811 52.037 0.055 0.000 0.662 150 A CB -0.454 18.557 19.000 0.018 0.000 0.796 150 A HN 0.198 nan 8.150 nan 0.000 0.463 151 S N -1.197 114.589 115.700 0.143 0.000 3.706 151 S HA -0.154 4.319 4.470 0.004 0.000 0.363 151 S C 0.722 175.488 174.600 0.276 0.000 0.999 151 S CA 0.835 59.147 58.200 0.187 0.000 1.143 151 S CB -1.385 61.890 63.200 0.124 0.000 0.902 151 S HN 0.698 nan 8.310 nan 0.000 0.476 152 E N 0.398 120.805 120.200 0.345 0.000 2.347 152 E HA 0.016 4.369 4.350 0.004 0.000 0.196 152 E C 2.338 179.288 176.600 0.583 0.000 1.008 152 E CA 0.900 57.575 56.400 0.458 0.000 0.852 152 E CB -0.559 29.320 29.700 0.299 0.000 0.783 152 E HN 0.802 nan 8.360 nan 0.000 0.505 153 A N 1.514 124.685 122.820 0.586 0.000 2.009 153 A HA -0.275 4.047 4.320 0.004 0.000 0.222 153 A C 1.995 179.664 177.584 0.143 0.000 1.175 153 A CA 1.768 53.968 52.037 0.271 0.000 0.651 153 A CB -0.265 18.770 19.000 0.058 0.000 0.815 153 A HN 0.076 nan 8.150 nan 0.000 0.459 154 E N -0.352 119.917 120.200 0.115 0.000 2.005 154 E HA -0.087 4.265 4.350 0.004 0.000 0.191 154 E C 1.787 178.369 176.600 -0.029 0.000 0.987 154 E CA 1.614 57.985 56.400 -0.050 0.000 0.814 154 E CB -0.686 28.880 29.700 -0.224 0.000 0.772 154 E HN 0.806 nan 8.360 nan 0.000 0.453 155 H N 0.100 119.246 119.070 0.126 0.000 2.492 155 H HA -0.063 4.495 4.556 0.004 0.000 0.296 155 H C 1.844 177.273 175.328 0.168 0.000 1.095 155 H CA 1.309 57.434 56.048 0.127 0.000 1.281 155 H CB 0.094 29.925 29.762 0.115 0.000 1.374 155 H HN 0.071 nan 8.280 nan 0.000 0.545 156 Q N 0.403 120.394 119.800 0.317 0.000 2.061 156 Q HA -0.030 4.312 4.340 0.004 0.000 0.195 156 Q C 2.376 178.499 176.000 0.206 0.000 0.967 156 Q CA 0.791 56.777 55.803 0.304 0.000 0.829 156 Q CB -0.221 28.767 28.738 0.416 0.000 0.900 156 Q HN 0.484 nan 8.270 nan 0.000 0.450 157 R N 0.462 121.026 120.500 0.107 0.000 2.127 157 R HA -0.122 4.220 4.340 0.004 0.000 0.238 157 R C 1.862 178.171 176.300 0.015 0.000 1.134 157 R CA 1.388 57.506 56.100 0.030 0.000 0.975 157 R CB -0.065 30.221 30.300 -0.023 0.000 0.865 157 R HN 0.176 nan 8.270 nan 0.000 0.447 158 A N 0.051 122.902 122.820 0.053 0.000 1.930 158 A HA -0.163 4.159 4.320 0.004 0.000 0.215 158 A C 1.932 179.564 177.584 0.079 0.000 1.176 158 A CA 0.951 53.010 52.037 0.036 0.000 0.632 158 A CB -0.762 18.267 19.000 0.049 0.000 0.819 158 A HN 0.593 nan 8.150 nan 0.000 0.445 159 Y N 0.931 121.258 120.300 0.046 0.000 2.097 159 Y HA -0.234 4.318 4.550 0.004 0.000 0.282 159 Y C 1.938 177.874 175.900 0.061 0.000 1.152 159 Y CA 2.094 60.225 58.100 0.052 0.000 1.136 159 Y CB -0.417 38.054 38.460 0.019 0.000 0.975 159 Y HN 0.214 nan 8.280 nan 0.000 0.498 160 L N -0.020 121.234 121.223 0.051 0.000 2.012 160 L HA -0.222 4.120 4.340 0.004 0.000 0.210 160 L C 2.386 179.261 176.870 0.009 0.000 1.073 160 L CA 2.043 56.911 54.840 0.046 0.000 0.748 160 L CB -0.615 41.572 42.059 0.213 0.000 0.891 160 L HN 0.314 nan 8.230 nan 0.000 0.431 161 E N -0.464 119.607 120.200 -0.216 0.000 2.076 161 E HA -0.125 4.227 4.350 0.004 0.000 0.190 161 E C 1.354 177.828 176.600 -0.210 0.000 0.979 161 E CA 0.830 56.916 56.400 -0.522 0.000 0.807 161 E CB 0.132 29.431 29.700 -0.669 0.000 0.761 161 E HN 0.459 nan 8.360 nan 0.000 0.454 162 D N 0.064 120.387 120.400 -0.128 0.000 2.296 162 D HA -0.025 4.617 4.640 0.004 0.000 0.248 162 D C 2.119 178.409 176.300 -0.017 0.000 1.162 162 D CA 1.593 55.560 54.000 -0.056 0.000 0.956 162 D CB -0.724 40.061 40.800 -0.025 0.000 1.011 162 D HN -0.014 nan 8.370 nan 0.000 0.404 163 T N 0.432 114.982 114.554 -0.006 0.000 2.635 163 T HA -0.233 4.119 4.350 0.004 0.000 0.267 163 T C 2.275 177.042 174.700 0.112 0.000 1.040 163 T CA 1.474 63.645 62.100 0.118 0.000 1.156 163 T CB -1.097 67.857 68.868 0.144 0.000 0.863 163 T HN 0.248 nan 8.240 nan 0.000 0.430 164 c N 1.250 119.670 118.600 -0.301 0.000 2.413 164 c HA -0.070 4.502 4.570 0.004 0.000 0.276 164 c C 2.845 177.013 174.090 0.129 0.000 1.236 164 c CA 0.787 56.984 56.329 -0.220 0.000 1.735 164 c CB -1.368 40.833 42.510 -0.516 0.000 2.031 164 c HN 0.441 nan 8.230 nan 0.000 0.474 165 V N 1.053 121.044 119.914 0.127 0.000 2.261 165 V HA -0.217 3.905 4.120 0.004 0.000 0.246 165 V C 2.578 178.821 176.094 0.248 0.000 1.047 165 V CA 2.429 64.861 62.300 0.220 0.000 1.015 165 V CB -0.976 30.999 31.823 0.253 0.000 0.642 165 V HN 0.688 nan 8.190 nan 0.000 0.446 166 E N -1.099 119.189 120.200 0.147 0.000 2.118 166 E HA -0.282 4.071 4.350 0.004 0.000 0.195 166 E C 2.061 178.635 176.600 -0.044 0.000 0.992 166 E CA 1.913 58.327 56.400 0.023 0.000 0.804 166 E CB -0.211 29.427 29.700 -0.103 0.000 0.741 166 E HN 0.727 nan 8.360 nan 0.000 0.458 167 W N 0.395 121.723 121.300 0.047 0.000 2.443 167 W HA -0.070 4.592 4.660 0.004 0.000 0.296 167 W C 2.267 178.809 176.519 0.038 0.000 1.202 167 W CA 0.369 57.702 57.345 -0.020 0.000 1.312 167 W CB -0.376 29.157 29.460 0.121 0.000 1.120 167 W HN 0.190 nan 8.180 nan 0.000 0.536 168 L N 0.339 121.815 121.223 0.422 0.000 2.021 168 L HA -0.288 4.054 4.340 0.004 0.000 0.215 168 L C 2.067 178.993 176.870 0.094 0.000 1.074 168 L CA 2.295 57.324 54.840 0.315 0.000 0.760 168 L CB -1.452 40.694 42.059 0.145 0.000 0.889 168 L HN 0.076 nan 8.230 nan 0.000 0.433 169 H N -0.429 118.659 119.070 0.030 0.000 2.319 169 H HA -0.135 4.424 4.556 0.004 0.000 0.299 169 H C 2.231 177.482 175.328 -0.129 0.000 1.092 169 H CA 2.019 58.026 56.048 -0.070 0.000 1.302 169 H CB -0.040 29.670 29.762 -0.087 0.000 1.373 169 H HN 0.320 nan 8.280 nan 0.000 0.497 170 K N -0.131 120.216 120.400 -0.088 0.000 2.113 170 K HA -0.206 4.116 4.320 0.004 0.000 0.208 170 K C 1.612 178.096 176.600 -0.194 0.000 1.047 170 K CA 1.590 57.717 56.287 -0.267 0.000 0.928 170 K CB -0.120 32.023 32.500 -0.595 0.000 0.716 170 K HN 0.356 nan 8.250 nan 0.000 0.446 171 Y N 0.673 120.994 120.300 0.034 0.000 2.206 171 Y HA -0.062 4.491 4.550 0.004 0.000 0.292 171 Y C 2.099 177.823 175.900 -0.293 0.000 1.123 171 Y CA 0.650 58.735 58.100 -0.026 0.000 1.142 171 Y CB -0.481 37.968 38.460 -0.018 0.000 1.006 171 Y HN -0.081 nan 8.280 nan 0.000 0.518 172 L N -0.148 120.995 121.223 -0.134 0.000 2.127 172 L HA -0.217 4.125 4.340 0.004 0.000 0.211 172 L C 2.528 179.242 176.870 -0.260 0.000 1.089 172 L CA 1.364 56.027 54.840 -0.294 0.000 0.757 172 L CB -0.320 41.535 42.059 -0.340 0.000 0.899 172 L HN 0.252 nan 8.230 nan 0.000 0.434 173 E N 0.597 120.697 120.200 -0.166 0.000 2.051 173 E HA -0.161 4.191 4.350 0.004 0.000 0.189 173 E C 2.122 178.643 176.600 -0.132 0.000 0.979 173 E CA 1.030 57.352 56.400 -0.130 0.000 0.803 173 E CB 0.156 29.800 29.700 -0.093 0.000 0.761 173 E HN 0.439 nan 8.360 nan 0.000 0.451 174 K N -0.663 119.676 120.400 -0.103 0.000 2.103 174 K HA -0.096 4.226 4.320 0.004 0.000 0.207 174 K C 1.737 178.288 176.600 -0.082 0.000 1.048 174 K CA 1.263 57.545 56.287 -0.008 0.000 0.930 174 K CB -0.097 32.507 32.500 0.173 0.000 0.716 174 K HN 0.055 nan 8.250 nan 0.000 0.444 175 G N 1.087 109.605 108.800 -0.469 0.000 3.605 175 G HA2 -0.032 3.930 3.960 0.004 0.000 0.277 175 G HA3 -0.032 3.930 3.960 0.004 0.000 0.277 175 G C 0.810 175.375 174.900 -0.560 0.000 1.093 175 G CA -0.385 44.190 45.100 -0.874 0.000 0.821 175 G HN 0.079 nan 8.290 nan 0.000 0.532 176 K N 1.442 121.648 120.400 -0.325 0.000 2.056 176 K HA -0.325 3.997 4.320 0.004 0.000 0.225 176 K C 2.127 178.626 176.600 -0.168 0.000 1.053 176 K CA 2.555 58.715 56.287 -0.211 0.000 0.966 176 K CB -0.129 32.295 32.500 -0.127 0.000 0.735 176 K HN 0.338 nan 8.250 nan 0.000 0.455 177 E N -0.019 120.104 120.200 -0.128 0.000 2.118 177 E HA -0.161 4.192 4.350 0.004 0.000 0.195 177 E C 2.058 178.618 176.600 -0.067 0.000 0.992 177 E CA 2.163 58.515 56.400 -0.079 0.000 0.804 177 E CB -0.679 28.987 29.700 -0.056 0.000 0.741 177 E HN 0.755 nan 8.360 nan 0.000 0.458 178 T N -1.293 113.193 114.554 -0.114 0.000 2.990 178 T HA 0.039 4.392 4.350 0.004 0.000 0.237 178 T C 1.779 176.377 174.700 -0.170 0.000 1.009 178 T CA 0.088 62.132 62.100 -0.094 0.000 1.195 178 T CB -0.617 68.224 68.868 -0.044 0.000 0.885 178 T HN 0.006 nan 8.240 nan 0.000 0.424 179 L N 1.066 122.135 121.223 -0.257 0.000 2.103 179 L HA 0.013 4.356 4.340 0.004 0.000 0.215 179 L C 2.487 179.312 176.870 -0.075 0.000 1.080 179 L CA 1.587 56.306 54.840 -0.202 0.000 0.764 179 L CB -0.845 41.013 42.059 -0.336 0.000 0.890 179 L HN 0.355 nan 8.230 nan 0.000 0.435 180 L N -2.718 118.465 121.223 -0.066 0.000 2.408 180 L HA 0.019 4.362 4.340 0.004 0.000 0.215 180 L C 0.664 177.571 176.870 0.062 0.000 1.081 180 L CA -0.239 54.618 54.840 0.029 0.000 0.840 180 L CB -0.195 41.859 42.059 -0.009 0.000 1.002 180 L HN 0.198 nan 8.230 nan 0.000 0.468 181 H N 1.327 120.362 119.070 -0.057 0.000 3.004 181 H HA 0.142 4.700 4.556 0.004 0.000 0.316 181 H C -0.432 174.896 175.328 0.000 0.000 1.014 181 H CA 0.076 56.106 56.048 -0.030 0.000 1.454 181 H CB 0.233 29.966 29.762 -0.048 0.000 1.472 181 H HN -0.014 nan 8.280 nan 0.000 0.571 182 L N 4.837 125.842 121.223 -0.363 0.000 2.305 182 L HA 0.191 4.534 4.340 0.004 0.000 0.281 182 L C 0.177 176.735 176.870 -0.520 0.000 1.085 182 L CA -0.362 54.308 54.840 -0.285 0.000 0.813 182 L CB 0.882 42.890 42.059 -0.085 0.000 1.157 182 L HN 0.700 nan 8.230 nan 0.000 0.436 183 E N 6.556 126.657 120.200 -0.165 0.000 2.183 183 E HA 0.328 4.680 4.350 0.004 0.000 0.250 183 E C -2.458 174.313 176.600 0.285 0.000 0.901 183 E CA -2.213 54.191 56.400 0.007 0.000 0.741 183 E CB 1.091 30.844 29.700 0.088 0.000 1.182 183 E HN 0.140 nan 8.360 nan 0.000 0.425 184 P HA 0.161 nan 4.420 nan 0.000 0.272 184 P C -2.539 174.890 177.300 0.215 0.000 1.230 184 P CA -1.495 61.789 63.100 0.306 0.000 0.788 184 P CB 0.211 32.023 31.700 0.188 0.000 0.949 185 P HA 0.214 nan 4.420 nan 0.000 0.279 185 P C -0.539 176.800 177.300 0.065 0.000 1.239 185 P CA -0.271 62.832 63.100 0.006 0.000 0.789 185 P CB 0.456 31.923 31.700 -0.389 0.000 0.933 186 K N 1.927 122.405 120.400 0.130 0.000 2.111 186 K HA 0.186 4.508 4.320 0.004 0.000 0.249 186 K C 0.610 177.304 176.600 0.157 0.000 1.157 186 K CA -0.013 56.357 56.287 0.139 0.000 1.048 186 K CB -1.021 31.574 32.500 0.158 0.000 1.498 186 K HN 0.464 nan 8.250 nan 0.000 0.344 187 T N 0.227 114.842 114.554 0.102 0.000 2.898 187 T HA 0.280 4.632 4.350 0.004 0.000 0.301 187 T C -0.059 174.761 174.700 0.199 0.000 1.049 187 T CA -0.525 61.626 62.100 0.085 0.000 1.095 187 T CB 0.572 69.446 68.868 0.010 0.000 0.976 187 T HN 0.743 nan 8.240 nan 0.000 0.539 188 H N -1.383 117.782 119.070 0.158 0.000 3.016 188 H HA 0.351 4.909 4.556 0.002 0.000 0.289 188 H C -2.256 173.243 175.328 0.285 0.000 1.224 188 H CA -0.968 55.187 56.048 0.178 0.000 1.485 188 H CB 0.276 30.117 29.762 0.132 0.000 1.999 188 H HN 0.571 nan 8.280 nan 0.000 0.511 189 V N 2.721 122.880 119.914 0.409 0.000 2.716 189 V HA 0.527 4.649 4.120 0.004 0.000 0.304 189 V C 0.732 177.116 176.094 0.483 0.000 1.053 189 V CA 0.211 62.749 62.300 0.397 0.000 0.984 189 V CB 1.547 33.601 31.823 0.385 0.000 1.021 189 V HN 0.975 nan 8.190 nan 0.000 0.467 190 T N -0.330 114.416 114.554 0.319 0.000 2.906 190 T HA 0.498 4.850 4.350 0.004 0.000 0.295 190 T C -0.937 173.586 174.700 -0.296 0.000 1.075 190 T CA -0.662 61.516 62.100 0.130 0.000 1.005 190 T CB 1.879 70.902 68.868 0.258 0.000 1.136 190 T HN 0.708 nan 8.240 nan 0.000 0.498 191 H N 0.851 119.532 119.070 -0.649 0.000 2.469 191 H HA 0.407 4.964 4.556 0.001 0.000 0.342 191 H C -1.016 173.827 175.328 -0.807 0.000 1.115 191 H CA -0.441 55.111 56.048 -0.826 0.000 1.204 191 H CB 1.029 30.190 29.762 -1.002 0.000 1.492 191 H HN 0.736 nan 8.280 nan 0.000 0.499 192 H N 5.280 124.179 119.070 -0.285 0.000 3.021 192 H HA 0.173 4.729 4.556 0.001 0.000 0.293 192 H C -2.636 172.614 175.328 -0.130 0.000 1.244 192 H CA -1.561 54.417 56.048 -0.116 0.000 1.596 192 H CB 1.650 31.320 29.762 -0.153 0.000 1.720 192 H HN 0.471 nan 8.280 nan 0.000 0.537 193 P HA 0.079 nan 4.420 nan 0.000 0.264 193 P C 0.848 178.157 177.300 0.015 0.000 1.193 193 P CA 0.147 63.280 63.100 0.055 0.000 0.763 193 P CB 1.487 33.235 31.700 0.080 0.000 0.810 194 I N 1.154 121.714 120.570 -0.015 0.000 2.729 194 I HA -0.045 4.127 4.170 0.004 0.000 0.256 194 I C 1.510 177.631 176.117 0.007 0.000 1.115 194 I CA 0.958 62.251 61.300 -0.013 0.000 1.446 194 I CB 0.002 37.984 38.000 -0.030 0.000 1.176 194 I HN 0.456 nan 8.210 nan 0.000 0.446 195 S N -0.868 114.841 115.700 0.015 0.000 2.903 195 S HA 0.257 4.729 4.470 0.004 0.000 0.314 195 S C 0.055 174.626 174.600 -0.048 0.000 1.177 195 S CA -0.659 57.555 58.200 0.023 0.000 0.859 195 S CB 1.095 64.369 63.200 0.124 0.000 1.265 195 S HN 0.051 nan 8.310 nan 0.000 0.584 196 D N 0.527 120.818 120.400 -0.181 0.000 2.218 196 D HA -0.027 4.615 4.640 0.004 0.000 0.204 196 D C 1.347 177.429 176.300 -0.364 0.000 0.976 196 D CA 1.835 55.628 54.000 -0.345 0.000 0.853 196 D CB -0.466 40.006 40.800 -0.548 0.000 0.939 196 D HN 0.727 nan 8.370 nan 0.000 0.481 197 H N -0.148 118.919 119.070 -0.005 0.000 2.439 197 H HA 0.308 4.865 4.556 0.002 0.000 0.299 197 H C 0.406 175.719 175.328 -0.024 0.000 1.033 197 H CA 0.271 56.314 56.048 -0.009 0.000 1.348 197 H CB 0.409 30.163 29.762 -0.012 0.000 1.449 197 H HN 0.030 nan 8.280 nan 0.000 0.544 198 E N 0.311 120.561 120.200 0.084 0.000 2.207 198 E HA 0.704 5.056 4.350 0.004 0.000 0.270 198 E C -1.031 175.533 176.600 -0.060 0.000 0.927 198 E CA -0.976 55.419 56.400 -0.009 0.000 0.799 198 E CB 2.493 32.180 29.700 -0.023 0.000 1.172 198 E HN 0.322 nan 8.360 nan 0.000 0.404 199 A N 1.550 124.277 122.820 -0.155 0.000 2.475 199 A HA 0.591 4.913 4.320 0.004 0.000 0.301 199 A C -0.729 176.608 177.584 -0.412 0.000 1.059 199 A CA -0.694 51.187 52.037 -0.260 0.000 0.710 199 A CB 1.833 20.655 19.000 -0.295 0.000 1.288 199 A HN 0.468 nan 8.150 nan 0.000 0.408 200 T N 2.328 116.641 114.554 -0.402 0.000 2.767 200 T HA 0.485 4.837 4.350 0.004 0.000 0.288 200 T C -0.318 174.069 174.700 -0.521 0.000 0.963 200 T CA 0.069 61.934 62.100 -0.392 0.000 1.019 200 T CB 0.109 68.842 68.868 -0.226 0.000 0.923 200 T HN 0.407 nan 8.240 nan 0.000 0.468 201 L N 4.209 125.094 121.223 -0.564 0.000 2.264 201 L HA 0.489 4.831 4.340 0.004 0.000 0.287 201 L C 0.445 177.241 176.870 -0.123 0.000 1.039 201 L CA -0.633 53.920 54.840 -0.478 0.000 0.829 201 L CB 0.830 42.474 42.059 -0.692 0.000 1.211 201 L HN 0.430 nan 8.230 nan 0.000 0.427 202 R N 3.314 123.805 120.500 -0.015 0.000 2.239 202 R HA 0.298 4.640 4.340 0.004 0.000 0.332 202 R C -0.794 175.489 176.300 -0.027 0.000 0.988 202 R CA -0.354 55.706 56.100 -0.066 0.000 0.859 202 R CB 1.036 31.110 30.300 -0.377 0.000 1.148 202 R HN 0.635 nan 8.270 nan 0.000 0.482 203 c N 6.887 125.531 118.600 0.074 0.000 2.394 203 c HA 0.472 5.045 4.570 0.004 0.000 0.362 203 c C -0.630 173.327 174.090 -0.221 0.000 1.268 203 c CA -0.653 55.625 56.329 -0.085 0.000 1.828 203 c CB -0.866 41.411 42.510 -0.390 0.000 2.442 203 c HN 0.893 nan 8.230 nan 0.000 0.549 204 W N 3.931 125.132 121.300 -0.165 0.000 2.509 204 W HA 0.621 5.281 4.660 -0.000 0.000 0.351 204 W C -0.012 176.424 176.519 -0.138 0.000 1.107 204 W CA -0.458 56.792 57.345 -0.157 0.000 1.264 204 W CB 1.294 30.491 29.460 -0.439 0.000 1.312 204 W HN 0.880 nan 8.180 nan 0.000 0.608 205 A N 3.218 126.181 122.820 0.238 0.000 2.476 205 A HA 0.726 5.048 4.320 0.004 0.000 0.280 205 A C -1.485 176.283 177.584 0.306 0.000 1.081 205 A CA -0.569 51.515 52.037 0.078 0.000 0.753 205 A CB 0.489 19.351 19.000 -0.230 0.000 1.248 205 A HN 0.627 nan 8.150 nan 0.000 0.424 206 L N 1.109 122.520 121.223 0.313 0.000 2.303 206 L HA 0.724 5.066 4.340 0.004 0.000 0.266 206 L C 1.262 178.377 176.870 0.408 0.000 1.011 206 L CA -0.542 54.526 54.840 0.380 0.000 0.818 206 L CB 1.762 43.976 42.059 0.259 0.000 1.326 206 L HN 1.230 nan 8.230 nan 0.000 0.435 207 G N 1.959 110.937 108.800 0.297 0.000 2.396 207 G HA2 -0.293 3.669 3.960 0.004 0.000 0.288 207 G HA3 -0.293 3.669 3.960 0.004 0.000 0.288 207 G C -0.516 174.559 174.900 0.293 0.000 0.926 207 G CA 0.734 45.957 45.100 0.206 0.000 1.211 207 G HN 0.516 nan 8.290 nan 0.000 0.496 208 F N -1.382 118.655 119.950 0.145 0.000 2.594 208 F HA 0.915 5.444 4.527 0.003 0.000 0.335 208 F C -0.580 175.444 175.800 0.374 0.000 1.058 208 F CA -3.326 54.768 58.000 0.158 0.000 0.981 208 F CB 1.480 40.417 39.000 -0.105 0.000 1.289 208 F HN 0.246 nan 8.300 nan 0.000 0.490 209 Y N 2.028 122.550 120.300 0.370 0.000 2.474 209 Y HA 0.489 5.041 4.550 0.003 0.000 0.326 209 Y C -2.997 173.146 175.900 0.405 0.000 1.160 209 Y CA -2.586 55.721 58.100 0.347 0.000 1.056 209 Y CB 1.925 40.517 38.460 0.219 0.000 1.330 209 Y HN 0.537 nan 8.280 nan 0.000 0.447 210 P HA 0.201 nan 4.420 nan 0.000 0.296 210 P C -0.247 176.950 177.300 -0.171 0.000 1.295 210 P CA 0.677 63.584 63.100 -0.321 0.000 0.754 210 P CB 0.771 32.351 31.700 -0.200 0.000 1.311 211 A N -1.624 120.817 122.820 -0.632 0.000 2.147 211 A HA 0.043 4.365 4.320 0.004 0.000 0.211 211 A C 1.065 178.465 177.584 -0.306 0.000 1.160 211 A CA 0.462 51.887 52.037 -1.020 0.000 0.781 211 A CB -0.732 17.097 19.000 -1.952 0.000 0.842 211 A HN 0.537 nan 8.150 nan 0.000 0.475 212 E N 0.216 120.338 120.200 -0.130 0.000 2.384 212 E HA 0.475 4.827 4.350 0.004 0.000 0.266 212 E C -0.253 176.447 176.600 0.166 0.000 1.012 212 E CA 0.373 56.764 56.400 -0.015 0.000 0.901 212 E CB 0.246 29.924 29.700 -0.037 0.000 0.967 212 E HN 0.424 nan 8.360 nan 0.000 0.435 213 I N 2.033 122.647 120.570 0.074 0.000 3.399 213 I HA 0.251 4.423 4.170 0.004 0.000 0.322 213 I C -0.184 175.909 176.117 -0.041 0.000 1.299 213 I CA -0.280 61.034 61.300 0.024 0.000 0.970 213 I CB 1.279 39.187 38.000 -0.152 0.000 1.267 213 I HN 0.607 nan 8.210 nan 0.000 0.450 214 T N 0.245 114.742 114.554 -0.095 0.000 3.719 214 T HA 0.389 4.741 4.350 0.004 0.000 0.285 214 T C -0.975 173.658 174.700 -0.112 0.000 0.963 214 T CA 0.092 62.142 62.100 -0.084 0.000 1.154 214 T CB 0.463 69.297 68.868 -0.056 0.000 1.123 214 T HN 0.421 nan 8.240 nan 0.000 0.448 215 L N 3.542 124.678 121.223 -0.146 0.000 3.133 215 L HA -0.136 4.206 4.340 0.004 0.000 0.532 215 L C -0.527 176.236 176.870 -0.178 0.000 1.002 215 L CA 0.363 55.084 54.840 -0.197 0.000 1.276 215 L CB -1.472 40.459 42.059 -0.213 0.000 1.195 215 L HN 0.618 nan 8.230 nan 0.000 0.594 216 T N -0.317 114.123 114.554 -0.189 0.000 2.909 216 T HA 0.618 4.970 4.350 0.004 0.000 0.299 216 T C -0.840 173.788 174.700 -0.120 0.000 1.073 216 T CA -0.930 61.106 62.100 -0.106 0.000 0.999 216 T CB 1.568 70.420 68.868 -0.026 0.000 1.098 216 T HN 0.402 nan 8.240 nan 0.000 0.477 217 W N 1.291 122.637 121.300 0.077 0.000 2.469 217 W HA 0.621 5.283 4.660 0.004 0.000 0.320 217 W C 0.372 176.947 176.519 0.095 0.000 1.086 217 W CA -0.423 56.992 57.345 0.117 0.000 1.211 217 W CB 1.570 31.084 29.460 0.091 0.000 1.298 217 W HN 0.694 nan 8.180 nan 0.000 0.525 218 Q N 1.453 121.532 119.800 0.464 0.000 2.687 218 Q HA 0.511 4.853 4.340 0.004 0.000 0.305 218 Q C -0.727 175.385 176.000 0.187 0.000 1.006 218 Q CA -1.193 54.753 55.803 0.239 0.000 0.763 218 Q CB 2.903 31.716 28.738 0.124 0.000 1.506 218 Q HN 0.586 nan 8.270 nan 0.000 0.459 219 Q N -0.686 119.100 119.800 -0.025 0.000 2.854 219 Q HA 0.369 4.711 4.340 0.004 0.000 0.331 219 Q C -1.411 174.511 176.000 -0.131 0.000 0.859 219 Q CA -1.056 54.615 55.803 -0.220 0.000 0.787 219 Q CB 0.633 28.860 28.738 -0.852 0.000 1.410 219 Q HN 0.573 nan 8.270 nan 0.000 0.510 220 D N -0.666 119.637 120.400 -0.161 0.000 2.667 220 D HA 0.214 4.856 4.640 0.004 0.000 0.226 220 D C 0.986 177.236 176.300 -0.084 0.000 1.137 220 D CA 2.693 56.641 54.000 -0.088 0.000 0.855 220 D CB 0.142 40.893 40.800 -0.082 0.000 1.194 220 D HN 0.936 nan 8.370 nan 0.000 0.492 221 G N 2.730 111.508 108.800 -0.038 0.000 5.219 221 G HA2 -0.269 3.693 3.960 0.004 0.000 0.267 221 G HA3 -0.269 3.693 3.960 0.004 0.000 0.267 221 G C 0.435 175.328 174.900 -0.012 0.000 1.495 221 G CA 0.580 45.666 45.100 -0.025 0.000 0.988 221 G HN 0.835 nan 8.290 nan 0.000 0.707 222 E N -2.155 118.038 120.200 -0.012 0.000 0.356 222 E HA 0.300 4.652 4.350 0.004 0.000 0.134 222 E C 0.526 177.134 176.600 0.014 0.000 2.528 222 E CA -0.344 56.058 56.400 0.003 0.000 1.496 222 E CB -1.068 28.632 29.700 0.000 0.000 0.410 222 E HN 1.362 nan 8.360 nan 0.000 0.900 223 G N -0.314 108.495 108.800 0.015 0.000 2.432 223 G HA2 0.318 4.281 3.960 0.004 0.000 0.239 223 G HA3 0.318 4.281 3.960 0.004 0.000 0.239 223 G C 0.002 174.993 174.900 0.151 0.000 1.291 223 G CA 1.855 46.979 45.100 0.039 0.000 0.863 223 G HN 0.811 nan 8.290 nan 0.000 0.560 224 H N -0.019 119.062 119.070 0.018 0.000 4.664 224 H HA -0.301 4.257 4.556 0.004 0.000 0.066 224 H C 1.342 176.722 175.328 0.086 0.000 0.627 224 H CA 2.982 59.055 56.048 0.043 0.000 0.896 224 H CB -1.634 28.139 29.762 0.018 0.000 0.407 224 H HN 2.209 nan 8.280 nan 0.000 0.816 225 T N -0.747 113.780 114.554 -0.045 0.000 0.541 225 T HA -0.103 4.249 4.350 0.004 0.000 0.774 225 T C 0.131 174.544 174.700 -0.479 0.000 0.992 225 T CA 1.999 64.019 62.100 -0.134 0.000 4.077 225 T CB -0.930 67.944 68.868 0.010 0.000 2.303 225 T HN 1.255 nan 8.240 nan 0.000 0.398 226 Q N -0.207 119.461 119.800 -0.220 0.000 2.903 226 Q HA 0.433 4.775 4.340 0.004 0.000 0.277 226 Q C -1.965 173.988 176.000 -0.080 0.000 0.933 226 Q CA 0.071 55.755 55.803 -0.198 0.000 0.822 226 Q CB 0.751 29.396 28.738 -0.156 0.000 1.693 226 Q HN 1.042 nan 8.270 nan 0.000 0.447 227 D N 0.391 120.753 120.400 -0.064 0.000 3.069 227 D HA -0.065 4.577 4.640 0.004 0.000 0.206 227 D C -1.251 175.002 176.300 -0.079 0.000 1.046 227 D CA 1.147 55.110 54.000 -0.062 0.000 0.860 227 D CB -1.252 39.507 40.800 -0.069 0.000 1.056 227 D HN 0.466 nan 8.370 nan 0.000 0.450 228 T N 0.644 115.168 114.554 -0.049 0.000 2.925 228 T HA 0.555 4.907 4.350 0.004 0.000 0.285 228 T C -0.057 174.657 174.700 0.024 0.000 1.021 228 T CA -0.531 61.563 62.100 -0.011 0.000 1.042 228 T CB 2.811 71.706 68.868 0.044 0.000 1.037 228 T HN 0.097 nan 8.240 nan 0.000 0.481 229 E N 1.279 121.527 120.200 0.079 0.000 2.248 229 E HA 0.592 4.944 4.350 0.004 0.000 0.267 229 E C -1.844 174.776 176.600 0.035 0.000 0.877 229 E CA -0.821 55.620 56.400 0.067 0.000 0.759 229 E CB 1.318 31.100 29.700 0.136 0.000 1.182 229 E HN 0.251 nan 8.360 nan 0.000 0.418 230 L N 5.363 126.516 121.223 -0.117 0.000 2.438 230 L HA 0.458 4.800 4.340 0.004 0.000 0.270 230 L C -1.294 175.338 176.870 -0.397 0.000 0.972 230 L CA -0.889 53.808 54.840 -0.238 0.000 0.831 230 L CB 1.646 43.627 42.059 -0.131 0.000 1.273 230 L HN 0.405 nan 8.230 nan 0.000 0.405 231 V N 1.498 121.013 119.914 -0.665 0.000 2.732 231 V HA 0.604 4.726 4.120 0.004 0.000 0.310 231 V C 0.134 175.989 176.094 -0.399 0.000 1.053 231 V CA -0.796 61.124 62.300 -0.634 0.000 0.957 231 V CB 1.594 32.783 31.823 -1.056 0.000 1.018 231 V HN 0.919 nan 8.190 nan 0.000 0.452 232 E N 2.002 122.037 120.200 -0.275 0.000 2.465 232 E HA 0.086 4.438 4.350 0.004 0.000 0.260 232 E C -0.168 176.338 176.600 -0.157 0.000 0.980 232 E CA -0.165 56.124 56.400 -0.184 0.000 0.927 232 E CB 0.504 30.122 29.700 -0.137 0.000 0.934 232 E HN 0.909 nan 8.360 nan 0.000 0.459 233 T N 6.055 120.536 114.554 -0.122 0.000 2.758 233 T HA -0.014 4.338 4.350 0.004 0.000 0.281 233 T C 0.306 174.997 174.700 -0.015 0.000 0.963 233 T CA 0.148 62.211 62.100 -0.062 0.000 1.201 233 T CB -0.277 68.524 68.868 -0.111 0.000 0.906 233 T HN 0.409 nan 8.240 nan 0.000 0.528 234 R N 3.738 124.270 120.500 0.054 0.000 2.598 234 R HA 0.573 4.915 4.340 0.004 0.000 0.279 234 R C -3.073 173.335 176.300 0.180 0.000 0.984 234 R CA -2.451 53.703 56.100 0.090 0.000 0.999 234 R CB 0.996 31.335 30.300 0.066 0.000 1.114 234 R HN 0.256 nan 8.270 nan 0.000 0.493 235 P HA 0.134 nan 4.420 nan 0.000 0.285 235 P C -0.288 176.969 177.300 -0.072 0.000 1.259 235 P CA -0.288 62.794 63.100 -0.030 0.000 0.794 235 P CB 1.875 33.556 31.700 -0.031 0.000 0.940 236 A N 3.033 125.757 122.820 -0.160 0.000 1.970 236 A HA 0.307 4.629 4.320 0.004 0.000 0.216 236 A C 1.661 179.203 177.584 -0.070 0.000 1.170 236 A CA 1.682 53.675 52.037 -0.073 0.000 0.645 236 A CB -1.206 17.753 19.000 -0.067 0.000 0.816 236 A HN 0.684 nan 8.150 nan 0.000 0.447 237 G N -0.068 108.661 108.800 -0.117 0.000 2.278 237 G HA2 -0.248 3.714 3.960 0.004 0.000 0.210 237 G HA3 -0.248 3.714 3.960 0.004 0.000 0.210 237 G C 0.424 175.287 174.900 -0.063 0.000 1.000 237 G CA 0.734 45.791 45.100 -0.072 0.000 0.635 237 G HN 0.735 nan 8.290 nan 0.000 0.495 238 D N 0.585 120.943 120.400 -0.070 0.000 2.325 238 D HA 0.436 5.078 4.640 0.004 0.000 0.225 238 D C 1.797 178.070 176.300 -0.044 0.000 1.096 238 D CA 0.797 54.775 54.000 -0.037 0.000 0.844 238 D CB -0.254 40.536 40.800 -0.017 0.000 0.925 238 D HN 1.641 nan 8.370 nan 0.000 0.513 239 G N -0.226 108.508 108.800 -0.110 0.000 2.254 239 G HA2 -0.276 3.687 3.960 0.004 0.000 0.225 239 G HA3 -0.276 3.687 3.960 0.004 0.000 0.225 239 G C 0.640 175.391 174.900 -0.248 0.000 1.003 239 G CA 0.374 45.421 45.100 -0.088 0.000 0.622 239 G HN 0.766 nan 8.290 nan 0.000 0.507 240 T N -1.257 113.119 114.554 -0.297 0.000 2.852 240 T HA 0.806 5.158 4.350 0.004 0.000 0.281 240 T C 0.182 174.379 174.700 -0.838 0.000 0.993 240 T CA -0.357 61.526 62.100 -0.363 0.000 0.933 240 T CB 1.794 70.624 68.868 -0.064 0.000 1.187 240 T HN 0.450 nan 8.240 nan 0.000 0.559 241 F N -0.732 118.970 119.950 -0.413 0.000 2.764 241 F HA 0.677 5.206 4.527 0.003 0.000 0.347 241 F C -0.003 175.600 175.800 -0.328 0.000 1.151 241 F CA -1.142 56.541 58.000 -0.529 0.000 1.021 241 F CB 2.030 40.489 39.000 -0.902 0.000 1.438 241 F HN 0.533 nan 8.300 nan 0.000 0.516 242 Q N 0.766 120.668 119.800 0.171 0.000 2.386 242 Q HA 0.481 4.823 4.340 0.004 0.000 0.274 242 Q C -1.574 174.654 176.000 0.379 0.000 1.011 242 Q CA -1.109 54.943 55.803 0.415 0.000 0.867 242 Q CB 3.703 32.637 28.738 0.327 0.000 1.409 242 Q HN 0.517 nan 8.270 nan 0.000 0.395 243 K N 1.960 122.592 120.400 0.387 0.000 2.536 243 K HA 0.620 4.942 4.320 0.004 0.000 0.269 243 K C -1.938 174.711 176.600 0.081 0.000 0.965 243 K CA -0.629 55.727 56.287 0.115 0.000 0.860 243 K CB 2.039 34.589 32.500 0.083 0.000 1.423 243 K HN 0.714 nan 8.250 nan 0.000 0.438 244 W N 0.890 122.082 121.300 -0.179 0.000 3.217 244 W HA 0.771 5.434 4.660 0.006 0.000 0.323 244 W C -2.072 174.271 176.519 -0.295 0.000 1.216 244 W CA -1.033 56.075 57.345 -0.395 0.000 1.194 244 W CB 1.271 30.154 29.460 -0.961 0.000 1.397 244 W HN 0.674 nan 8.180 nan 0.000 0.537 245 A N 2.058 125.000 122.820 0.203 0.000 2.343 245 A HA 0.848 5.170 4.320 0.004 0.000 0.308 245 A C -1.023 176.901 177.584 0.567 0.000 1.092 245 A CA -0.430 51.765 52.037 0.263 0.000 0.751 245 A CB 1.136 20.138 19.000 0.003 0.000 1.203 245 A HN 1.186 nan 8.150 nan 0.000 0.452 246 A N 1.257 124.452 122.820 0.626 0.000 2.346 246 A HA 0.927 5.249 4.320 0.004 0.000 0.313 246 A C -0.839 176.812 177.584 0.112 0.000 1.140 246 A CA -0.723 51.548 52.037 0.390 0.000 0.826 246 A CB 1.647 20.681 19.000 0.057 0.000 1.332 246 A HN 1.961 nan 8.150 nan 0.000 0.457 247 V N 0.323 120.005 119.914 -0.387 0.000 3.012 247 V HA 0.534 4.656 4.120 0.004 0.000 0.307 247 V C -1.067 174.698 176.094 -0.550 0.000 1.166 247 V CA -0.478 61.478 62.300 -0.573 0.000 0.974 247 V CB 2.236 33.419 31.823 -1.066 0.000 1.040 247 V HN 0.847 nan 8.190 nan 0.000 0.428 248 V N 5.598 125.272 119.914 -0.399 0.000 2.567 248 V HA 0.616 4.738 4.120 0.004 0.000 0.289 248 V C -0.375 175.460 176.094 -0.431 0.000 1.049 248 V CA -0.097 61.986 62.300 -0.362 0.000 0.969 248 V CB 1.777 33.472 31.823 -0.213 0.000 0.995 248 V HN 0.655 nan 8.190 nan 0.000 0.471 249 V N 6.465 126.117 119.914 -0.437 0.000 2.686 249 V HA 0.374 4.497 4.120 0.004 0.000 0.306 249 V C -2.558 173.412 176.094 -0.206 0.000 1.065 249 V CA -1.994 60.040 62.300 -0.443 0.000 0.894 249 V CB 2.359 33.736 31.823 -0.744 0.000 1.004 249 V HN 0.721 nan 8.190 nan 0.000 0.424 250 P HA 0.099 nan 4.420 nan 0.000 0.263 250 P C -0.024 177.283 177.300 0.011 0.000 1.195 250 P CA 0.363 63.459 63.100 -0.006 0.000 0.762 250 P CB 0.272 31.993 31.700 0.036 0.000 0.799 251 S N 2.674 118.390 115.700 0.026 0.000 2.558 251 S HA 0.259 4.731 4.470 0.004 0.000 0.287 251 S C 1.734 176.381 174.600 0.079 0.000 1.321 251 S CA 0.904 59.136 58.200 0.054 0.000 1.048 251 S CB -0.268 62.959 63.200 0.044 0.000 0.844 251 S HN 0.911 nan 8.310 nan 0.000 0.512 252 G N 1.910 110.780 108.800 0.117 0.000 2.336 252 G HA2 -0.283 3.679 3.960 0.004 0.000 0.233 252 G HA3 -0.283 3.679 3.960 0.004 0.000 0.233 252 G C 0.528 175.518 174.900 0.149 0.000 1.053 252 G CA 0.349 45.523 45.100 0.124 0.000 0.625 252 G HN 0.695 nan 8.290 nan 0.000 0.511 253 E N 0.853 121.142 120.200 0.147 0.000 2.502 253 E HA 0.176 4.528 4.350 0.004 0.000 0.194 253 E C 1.845 178.609 176.600 0.272 0.000 1.062 253 E CA 0.507 57.022 56.400 0.192 0.000 0.867 253 E CB -0.035 29.792 29.700 0.213 0.000 0.888 253 E HN 0.614 nan 8.360 nan 0.000 0.510 254 E N 1.106 121.450 120.200 0.240 0.000 2.164 254 E HA -0.259 4.093 4.350 0.004 0.000 0.206 254 E C 1.485 178.320 176.600 0.391 0.000 1.032 254 E CA 1.379 57.937 56.400 0.264 0.000 0.832 254 E CB -0.116 29.839 29.700 0.425 0.000 0.742 254 E HN 0.151 nan 8.360 nan 0.000 0.460 255 Q N -0.402 119.607 119.800 0.348 0.000 2.482 255 Q HA 0.103 4.445 4.340 0.004 0.000 0.209 255 Q C 1.403 177.538 176.000 0.225 0.000 0.961 255 Q CA 0.342 56.314 55.803 0.282 0.000 0.945 255 Q CB 0.216 29.067 28.738 0.188 0.000 1.012 255 Q HN 0.188 nan 8.270 nan 0.000 0.515 256 R N -1.009 119.637 120.500 0.243 0.000 2.119 256 R HA 0.004 4.346 4.340 0.004 0.000 0.222 256 R C -0.108 176.221 176.300 0.049 0.000 1.088 256 R CA 0.574 56.728 56.100 0.089 0.000 0.984 256 R CB 0.172 30.453 30.300 -0.033 0.000 0.884 256 R HN 0.213 nan 8.270 nan 0.000 0.447 257 Y N 0.760 121.137 120.300 0.129 0.000 2.301 257 Y HA 0.143 4.696 4.550 0.006 0.000 0.325 257 Y C 0.837 176.942 175.900 0.341 0.000 1.203 257 Y CA -0.291 57.923 58.100 0.190 0.000 1.255 257 Y CB 1.291 39.757 38.460 0.008 0.000 1.232 257 Y HN -0.045 nan 8.280 nan 0.000 0.501 258 T N -1.117 113.782 114.554 0.576 0.000 2.903 258 T HA 0.530 4.883 4.350 0.004 0.000 0.299 258 T C -1.317 173.551 174.700 0.280 0.000 1.093 258 T CA -0.897 61.430 62.100 0.378 0.000 1.002 258 T CB 1.348 70.320 68.868 0.173 0.000 1.127 258 T HN 0.755 nan 8.240 nan 0.000 0.488 259 c N 2.493 120.983 118.600 -0.184 0.000 2.345 259 c HA 0.685 5.258 4.570 0.004 0.000 0.323 259 c C -0.925 172.919 174.090 -0.410 0.000 1.276 259 c CA -0.398 55.599 56.329 -0.555 0.000 1.543 259 c CB -0.963 41.008 42.510 -0.897 0.000 2.211 259 c HN 1.045 nan 8.230 nan 0.000 0.493 260 H N 3.607 122.532 119.070 -0.243 0.000 2.661 260 H HA 0.401 4.959 4.556 0.003 0.000 0.290 260 H C -0.153 175.080 175.328 -0.158 0.000 1.082 260 H CA -0.241 55.722 56.048 -0.141 0.000 1.234 260 H CB 0.943 30.658 29.762 -0.080 0.000 1.387 260 H HN 0.461 nan 8.280 nan 0.000 0.476 261 V N 4.612 124.475 119.914 -0.085 0.000 2.408 261 V HA 0.140 4.262 4.120 0.004 0.000 0.267 261 V C 0.111 176.174 176.094 -0.051 0.000 1.047 261 V CA -0.480 61.754 62.300 -0.109 0.000 0.937 261 V CB 0.655 32.393 31.823 -0.142 0.000 0.999 261 V HN 0.760 nan 8.190 nan 0.000 0.472 262 Q N 3.983 123.755 119.800 -0.046 0.000 2.325 262 Q HA 0.591 4.933 4.340 0.004 0.000 0.262 262 Q C -0.899 175.124 176.000 0.038 0.000 0.968 262 Q CA -0.513 55.287 55.803 -0.005 0.000 0.877 262 Q CB 2.188 30.921 28.738 -0.007 0.000 1.253 262 Q HN 0.821 nan 8.270 nan 0.000 0.448 263 H N 0.344 119.366 119.070 -0.079 0.000 2.977 263 H HA 0.158 4.716 4.556 0.004 0.000 0.350 263 H C -0.238 175.076 175.328 -0.023 0.000 1.238 263 H CA -0.687 55.322 56.048 -0.065 0.000 1.124 263 H CB 1.879 31.581 29.762 -0.100 0.000 1.866 263 H HN 0.660 nan 8.280 nan 0.000 0.550 264 E N 0.876 120.676 120.200 -0.667 0.000 2.371 264 E HA 0.040 4.392 4.350 0.004 0.000 0.194 264 E C 1.127 177.518 176.600 -0.349 0.000 1.012 264 E CA 0.709 56.858 56.400 -0.419 0.000 0.860 264 E CB -0.155 29.330 29.700 -0.359 0.000 0.811 264 E HN 0.793 nan 8.360 nan 0.000 0.502 265 G N 0.677 109.189 108.800 -0.480 0.000 2.920 265 G HA2 0.096 4.058 3.960 0.004 0.000 0.208 265 G HA3 0.096 4.058 3.960 0.004 0.000 0.208 265 G C 0.395 175.314 174.900 0.031 0.000 1.159 265 G CA -0.173 44.882 45.100 -0.075 0.000 0.784 265 G HN 0.045 nan 8.290 nan 0.000 0.535 266 L N 0.291 121.520 121.223 0.011 0.000 2.307 266 L HA 0.312 4.655 4.340 0.004 0.000 0.284 266 L C -1.217 175.659 176.870 0.009 0.000 1.023 266 L CA -1.955 52.906 54.840 0.034 0.000 0.810 266 L CB 2.120 44.208 42.059 0.049 0.000 1.231 266 L HN -0.101 nan 8.230 nan 0.000 0.423 267 P HA -0.172 nan 4.420 nan 0.000 0.214 267 P C -0.391 176.913 177.300 0.008 0.000 1.169 267 P CA 1.242 64.349 63.100 0.012 0.000 0.908 267 P CB 0.225 31.936 31.700 0.018 0.000 0.791 268 E N -2.177 118.030 120.200 0.012 0.000 2.412 268 E HA 0.332 4.684 4.350 0.004 0.000 0.279 268 E C -2.891 173.719 176.600 0.016 0.000 0.984 268 E CA -2.259 54.148 56.400 0.012 0.000 0.788 268 E CB 1.057 30.765 29.700 0.013 0.000 1.277 268 E HN -0.207 nan 8.360 nan 0.000 0.455 269 P HA -0.087 nan 4.420 nan 0.000 0.261 269 P C -0.048 177.258 177.300 0.010 0.000 1.158 269 P CA 0.048 63.162 63.100 0.023 0.000 0.758 269 P CB 0.364 32.095 31.700 0.052 0.000 0.763 270 V N 3.703 123.607 119.914 -0.017 0.000 3.295 270 V HA 0.476 4.598 4.120 0.004 0.000 0.308 270 V C 0.745 176.768 176.094 -0.118 0.000 1.068 270 V CA 0.062 62.335 62.300 -0.045 0.000 1.062 270 V CB 1.413 33.212 31.823 -0.040 0.000 1.162 270 V HN 0.681 nan 8.190 nan 0.000 0.456 271 T N 3.027 117.494 114.554 -0.145 0.000 3.032 271 T HA 0.555 4.907 4.350 0.004 0.000 0.312 271 T C -1.256 173.359 174.700 -0.141 0.000 1.078 271 T CA -0.458 61.480 62.100 -0.270 0.000 1.028 271 T CB 1.333 70.005 68.868 -0.327 0.000 1.091 271 T HN 0.233 nan 8.240 nan 0.000 0.457 272 L N 2.114 123.258 121.223 -0.130 0.000 2.303 272 L HA 0.684 5.026 4.340 0.004 0.000 0.266 272 L C 1.038 177.968 176.870 0.101 0.000 1.011 272 L CA -0.692 54.151 54.840 0.004 0.000 0.818 272 L CB 2.021 44.093 42.059 0.021 0.000 1.326 272 L HN 0.750 nan 8.230 nan 0.000 0.435 273 R N -0.193 120.423 120.500 0.194 0.000 2.840 273 R HA 0.148 4.490 4.340 0.004 0.000 0.173 273 R C -1.076 175.493 176.300 0.448 0.000 0.791 273 R CA 0.231 56.498 56.100 0.278 0.000 1.069 273 R CB 1.175 31.584 30.300 0.181 0.000 1.537 273 R HN 0.565 nan 8.270 nan 0.000 0.609 274 W N 0.000 121.382 121.300 0.137 0.000 2.388 274 W HA 0.000 4.663 4.660 0.004 0.000 0.303 274 W CA 0.000 57.425 57.345 0.134 0.000 1.226 274 W CB 0.000 29.561 29.460 0.167 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535