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 1aig_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.541 177.584 -0.072 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 L N 2.056 123.220 121.223 -0.100 0.000 2.461 2 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 2 L C 0.491 177.253 176.870 -0.181 0.000 1.197 2 L CA 0.531 55.279 54.840 -0.152 0.000 0.836 2 L CB 0.165 42.134 42.059 -0.150 0.000 1.105 2 L HN 0.465 nan 8.230 nan 0.000 0.477 3 L N 1.182 122.237 121.223 -0.279 0.000 2.472 3 L HA 0.124 4.464 4.340 -0.000 0.000 0.260 3 L C 1.439 178.103 176.870 -0.344 0.000 1.209 3 L CA 0.029 54.624 54.840 -0.407 0.000 0.817 3 L CB 0.706 42.283 42.059 -0.804 0.000 1.106 3 L HN 0.882 nan 8.230 nan 0.000 0.479 4 S N -0.376 115.156 115.700 -0.280 0.000 2.555 4 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 4 S C 0.871 175.494 174.600 0.039 0.000 0.978 4 S CA 0.426 58.577 58.200 -0.081 0.000 0.934 4 S CB -0.381 62.823 63.200 0.008 0.000 0.766 4 S HN 0.645 nan 8.310 nan 0.000 0.533 5 F N -0.238 119.729 119.950 0.028 0.000 2.746 5 F HA 0.569 5.096 4.527 -0.000 0.000 0.320 5 F C 1.556 177.447 175.800 0.152 0.000 1.097 5 F CA -0.782 57.263 58.000 0.076 0.000 1.195 5 F CB -0.158 38.901 39.000 0.098 0.000 1.056 5 F HN 0.176 nan 8.300 nan 0.000 0.562 6 E N 1.744 121.926 120.200 -0.030 0.000 2.072 6 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 6 E C 2.356 179.016 176.600 0.101 0.000 0.985 6 E CA 0.930 57.352 56.400 0.037 0.000 0.801 6 E CB -0.119 29.451 29.700 -0.216 0.000 0.750 6 E HN 0.413 nan 8.360 nan 0.000 0.452 7 R N 1.058 121.552 120.500 -0.011 0.000 2.134 7 R HA -0.236 4.104 4.340 -0.000 0.000 0.248 7 R C 2.192 178.458 176.300 -0.057 0.000 1.143 7 R CA 2.461 58.527 56.100 -0.057 0.000 0.957 7 R CB -0.357 29.912 30.300 -0.052 0.000 0.867 7 R HN 0.164 nan 8.270 nan 0.000 0.441 8 K N -1.408 118.942 120.400 -0.082 0.000 2.574 8 K HA -0.131 4.189 4.320 -0.000 0.000 0.193 8 K C 0.635 177.060 176.600 -0.293 0.000 1.035 8 K CA 1.278 57.442 56.287 -0.204 0.000 0.982 8 K CB 0.045 32.369 32.500 -0.293 0.000 0.795 8 K HN 0.333 nan 8.250 nan 0.000 0.491 9 Y N 0.673 120.963 120.300 -0.017 0.000 2.442 9 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 9 Y C 0.848 176.748 175.900 0.000 0.000 1.113 9 Y CA -0.612 57.492 58.100 0.007 0.000 1.273 9 Y CB 0.626 39.101 38.460 0.026 0.000 1.138 9 Y HN -0.078 nan 8.280 nan 0.000 0.522 10 R N 1.105 121.610 120.500 0.008 0.000 3.385 10 R HA 0.109 4.449 4.340 -0.000 0.000 0.236 10 R C 0.039 176.408 176.300 0.116 0.000 1.663 10 R CA -0.041 55.956 56.100 -0.171 0.000 1.444 10 R CB -0.684 29.248 30.300 -0.613 0.000 1.218 10 R HN 0.083 nan 8.270 nan 0.000 0.575 11 V N 3.232 123.249 119.914 0.172 0.000 2.924 11 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 11 V C -1.650 174.583 176.094 0.232 0.000 1.073 11 V CA -1.747 60.645 62.300 0.154 0.000 1.098 11 V CB 1.311 33.191 31.823 0.095 0.000 1.000 11 V HN 0.258 nan 8.190 nan 0.000 0.484 12 P HA 0.459 nan 4.420 nan 0.000 0.271 12 P C -0.112 177.269 177.300 0.135 0.000 1.218 12 P CA 0.727 63.935 63.100 0.180 0.000 0.780 12 P CB 0.905 32.690 31.700 0.142 0.000 0.901 13 G N 0.006 108.878 108.800 0.121 0.000 2.440 13 G HA2 0.416 4.376 3.960 -0.000 0.000 0.684 13 G HA3 0.416 4.376 3.960 -0.000 0.000 0.684 13 G C -0.087 174.860 174.900 0.078 0.000 1.309 13 G CA 0.342 45.498 45.100 0.093 0.000 0.931 13 G HN 0.964 nan 8.290 nan 0.000 0.612 14 G N -0.827 108.019 108.800 0.078 0.000 2.531 14 G HA2 0.409 4.369 3.960 -0.000 0.000 0.283 14 G HA3 0.409 4.369 3.960 -0.000 0.000 0.283 14 G C -0.036 174.921 174.900 0.095 0.000 1.068 14 G CA 0.901 46.047 45.100 0.077 0.000 1.273 14 G HN 2.050 nan 8.290 nan 0.000 0.532 15 T N 1.366 115.994 114.554 0.123 0.000 2.991 15 T HA 0.491 4.841 4.350 -0.000 0.000 0.303 15 T C 1.547 176.344 174.700 0.162 0.000 1.015 15 T CA -0.641 61.559 62.100 0.166 0.000 1.007 15 T CB 1.878 70.835 68.868 0.148 0.000 1.034 15 T HN 0.217 nan 8.240 nan 0.000 0.446 16 L N 1.781 123.146 121.223 0.236 0.000 2.095 16 L HA 0.217 4.557 4.340 -0.000 0.000 0.204 16 L C 0.384 177.347 176.870 0.154 0.000 1.080 16 L CA 0.788 55.766 54.840 0.230 0.000 0.759 16 L CB 0.105 42.394 42.059 0.384 0.000 0.914 16 L HN 0.360 nan 8.230 nan 0.000 0.439 17 V N -0.833 119.149 119.914 0.113 0.000 2.638 17 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 17 V C 0.537 176.566 176.094 -0.108 0.000 1.052 17 V CA 0.009 62.223 62.300 -0.143 0.000 0.885 17 V CB 1.394 32.884 31.823 -0.556 0.000 0.999 17 V HN 0.407 nan 8.190 nan 0.000 0.424 18 G N 3.180 111.923 108.800 -0.096 0.000 2.176 18 G HA2 0.105 4.064 3.960 -0.000 0.000 0.232 18 G HA3 0.105 4.064 3.960 -0.000 0.000 0.232 18 G C 1.013 175.930 174.900 0.028 0.000 0.986 18 G CA 0.405 45.514 45.100 0.015 0.000 0.643 18 G HN 2.237 nan 8.290 nan 0.000 0.522 19 G N 1.095 109.912 108.800 0.028 0.000 2.582 19 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.288 19 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.288 19 G C 0.808 175.736 174.900 0.045 0.000 1.247 19 G CA 1.147 46.264 45.100 0.029 0.000 0.972 19 G HN 1.948 nan 8.290 nan 0.000 0.557 20 N N 1.215 119.934 118.700 0.031 0.000 2.383 20 N HA 0.164 4.904 4.740 -0.000 0.000 0.192 20 N C 2.104 177.628 175.510 0.024 0.000 1.141 20 N CA 1.126 54.207 53.050 0.051 0.000 0.851 20 N CB -0.189 38.339 38.487 0.067 0.000 0.976 20 N HN 0.632 nan 8.380 nan 0.000 0.465 21 L N -0.824 120.350 121.223 -0.081 0.000 2.012 21 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 21 L C 1.122 177.867 176.870 -0.209 0.000 1.073 21 L CA 1.441 56.136 54.840 -0.243 0.000 0.748 21 L CB -0.418 41.284 42.059 -0.595 0.000 0.891 21 L HN 0.048 nan 8.230 nan 0.000 0.431 22 F N -1.309 118.597 119.950 -0.073 0.000 2.727 22 F HA 0.084 4.610 4.527 -0.000 0.000 0.302 22 F C 0.849 176.063 175.800 -0.977 0.000 1.097 22 F CA -0.703 56.972 58.000 -0.542 0.000 1.330 22 F CB -0.278 38.500 39.000 -0.371 0.000 1.084 22 F HN -0.057 nan 8.300 nan 0.000 0.578 23 D N 1.758 122.011 120.400 -0.245 0.000 2.545 23 D HA 0.170 4.810 4.640 -0.000 0.000 0.227 23 D C -0.627 175.655 176.300 -0.029 0.000 1.150 23 D CA 0.280 54.186 54.000 -0.156 0.000 1.046 23 D CB -0.692 40.157 40.800 0.082 0.000 1.098 23 D HN 0.098 nan 8.370 nan 0.000 0.502 24 F N -0.414 119.442 119.950 -0.156 0.000 2.711 24 F HA 0.644 5.171 4.527 -0.000 0.000 0.313 24 F C -1.071 174.635 175.800 -0.155 0.000 1.141 24 F CA -1.655 56.355 58.000 0.016 0.000 0.941 24 F CB 0.875 39.928 39.000 0.089 0.000 1.349 24 F HN -0.109 nan 8.300 nan 0.000 0.464 25 W N 0.803 122.324 121.300 0.368 0.000 2.639 25 W HA 0.710 5.370 4.660 -0.000 0.000 0.347 25 W C -1.372 175.299 176.519 0.254 0.000 1.067 25 W CA -1.176 56.330 57.345 0.267 0.000 1.218 25 W CB 2.261 31.866 29.460 0.242 0.000 1.393 25 W HN 0.305 nan 8.180 nan 0.000 0.557 26 V N 2.886 123.050 119.914 0.418 0.000 2.340 26 V HA 0.443 4.563 4.120 -0.000 0.000 0.277 26 V C 0.709 177.006 176.094 0.338 0.000 1.017 26 V CA 0.517 62.990 62.300 0.288 0.000 0.820 26 V CB 0.558 32.482 31.823 0.169 0.000 1.028 26 V HN 0.983 nan 8.190 nan 0.000 0.436 27 G N 7.638 116.603 108.800 0.275 0.000 2.543 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.286 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.286 27 G C -1.363 173.681 174.900 0.239 0.000 1.153 27 G CA 0.535 45.776 45.100 0.234 0.000 0.968 27 G HN 0.557 nan 8.290 nan 0.000 0.544 28 P HA 0.256 nan 4.420 nan 0.000 0.219 28 P C 0.765 178.183 177.300 0.197 0.000 1.154 28 P CA 0.592 63.736 63.100 0.074 0.000 0.826 28 P CB 0.011 31.636 31.700 -0.126 0.000 0.795 29 F N -0.657 119.437 119.950 0.239 0.000 2.529 29 F HA 0.137 4.664 4.527 -0.000 0.000 0.365 29 F C 0.988 176.946 175.800 0.265 0.000 1.102 29 F CA -0.218 57.909 58.000 0.212 0.000 1.271 29 F CB -0.333 38.737 39.000 0.117 0.000 1.120 29 F HN -0.064 nan 8.300 nan 0.000 0.579 30 Y N 2.934 123.321 120.300 0.145 0.000 2.310 30 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 30 Y C 0.184 175.942 175.900 -0.237 0.000 1.151 30 Y CA -0.780 57.127 58.100 -0.322 0.000 1.195 30 Y CB 0.876 39.084 38.460 -0.420 0.000 1.210 30 Y HN 0.425 nan 8.280 nan 0.000 0.483 31 V N 4.209 123.396 119.914 -1.212 0.000 2.597 31 V HA 0.413 4.533 4.120 -0.000 0.000 0.220 31 V C 0.981 176.411 176.094 -1.105 0.000 1.134 31 V CA 0.776 62.533 62.300 -0.906 0.000 1.159 31 V CB -1.222 30.123 31.823 -0.797 0.000 0.788 31 V HN 1.250 nan 8.190 nan 0.000 0.502 32 G N -0.762 107.319 108.800 -1.198 0.000 2.814 32 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.677 32 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.677 32 G C -0.023 174.627 174.900 -0.418 0.000 1.429 32 G CA 0.250 45.013 45.100 -0.561 0.000 0.868 32 G HN 0.579 nan 8.290 nan 0.000 0.553 33 F N 0.361 120.085 119.950 -0.375 0.000 2.126 33 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 33 F C 2.286 177.674 175.800 -0.688 0.000 1.096 33 F CA 2.429 59.974 58.000 -0.759 0.000 1.255 33 F CB -0.251 38.357 39.000 -0.654 0.000 0.997 33 F HN 0.314 nan 8.300 nan 0.000 0.479 34 F N 0.415 120.139 119.950 -0.378 0.000 2.661 34 F HA 0.172 4.698 4.527 -0.000 0.000 0.298 34 F C 2.501 178.127 175.800 -0.290 0.000 1.137 34 F CA 0.699 58.488 58.000 -0.352 0.000 1.454 34 F CB -1.205 37.768 39.000 -0.044 0.000 1.103 34 F HN 0.054 nan 8.300 nan 0.000 0.577 35 G N 0.595 109.275 108.800 -0.199 0.000 2.404 35 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.215 35 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.215 35 G C 1.873 176.639 174.900 -0.223 0.000 1.174 35 G CA 1.372 46.349 45.100 -0.204 0.000 0.780 35 G HN 0.339 nan 8.290 nan 0.000 0.537 36 V N -0.839 118.788 119.914 -0.478 0.000 2.427 36 V HA 0.161 4.281 4.120 -0.000 0.000 0.248 36 V C 2.875 178.782 176.094 -0.312 0.000 1.051 36 V CA 1.948 64.000 62.300 -0.414 0.000 1.048 36 V CB -0.873 30.549 31.823 -0.669 0.000 0.666 36 V HN 0.389 nan 8.190 nan 0.000 0.456 37 A N -0.229 122.279 122.820 -0.520 0.000 2.015 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 37 A C 2.360 179.977 177.584 0.056 0.000 1.163 37 A CA 2.271 54.133 52.037 -0.290 0.000 0.646 37 A CB -1.120 17.672 19.000 -0.347 0.000 0.806 37 A HN 0.546 nan 8.150 nan 0.000 0.448 38 T N -1.868 112.770 114.554 0.140 0.000 2.942 38 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 38 T C 1.451 176.279 174.700 0.214 0.000 1.062 38 T CA 1.229 63.495 62.100 0.278 0.000 1.139 38 T CB -0.343 68.739 68.868 0.356 0.000 0.883 38 T HN 0.443 nan 8.240 nan 0.000 0.468 39 F N 0.942 120.909 119.950 0.028 0.000 2.128 39 F HA 0.078 4.604 4.527 -0.000 0.000 0.295 39 F C 1.721 177.536 175.800 0.025 0.000 1.100 39 F CA 0.762 58.769 58.000 0.012 0.000 1.260 39 F CB -0.491 38.491 39.000 -0.031 0.000 1.009 39 F HN 0.216 nan 8.300 nan 0.000 0.476 40 F N 0.452 120.354 119.950 -0.080 0.000 2.091 40 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 40 F C 1.801 177.414 175.800 -0.310 0.000 1.103 40 F CA 1.650 59.493 58.000 -0.261 0.000 1.228 40 F CB -1.396 37.351 39.000 -0.422 0.000 0.984 40 F HN -0.024 nan 8.300 nan 0.000 0.477 41 F N 0.472 120.183 119.950 -0.398 0.000 2.293 41 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 41 F C 2.535 178.102 175.800 -0.388 0.000 1.086 41 F CA 0.935 58.619 58.000 -0.528 0.000 1.375 41 F CB -1.483 37.260 39.000 -0.429 0.000 1.045 41 F HN 0.111 nan 8.300 nan 0.000 0.516 42 A N 0.064 122.787 122.820 -0.162 0.000 1.840 42 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 42 A C 2.464 179.855 177.584 -0.322 0.000 1.198 42 A CA 1.510 53.398 52.037 -0.247 0.000 0.608 42 A CB -1.327 17.513 19.000 -0.267 0.000 0.839 42 A HN 0.248 nan 8.150 nan 0.000 0.443 43 A N -0.433 122.096 122.820 -0.486 0.000 1.883 43 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 43 A C 2.166 179.632 177.584 -0.197 0.000 1.186 43 A CA 1.911 53.715 52.037 -0.390 0.000 0.624 43 A CB -0.749 17.959 19.000 -0.486 0.000 0.822 43 A HN 0.718 nan 8.150 nan 0.000 0.444 44 L N 0.132 121.260 121.223 -0.159 0.000 2.046 44 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 44 L C 2.412 179.208 176.870 -0.123 0.000 1.077 44 L CA 2.415 57.191 54.840 -0.106 0.000 0.747 44 L CB -1.138 40.842 42.059 -0.132 0.000 0.896 44 L HN 0.307 nan 8.230 nan 0.000 0.432 45 G N -0.358 108.344 108.800 -0.165 0.000 2.422 45 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 45 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 45 G C 1.590 176.414 174.900 -0.127 0.000 1.146 45 G CA 1.178 46.177 45.100 -0.168 0.000 0.769 45 G HN 0.502 nan 8.290 nan 0.000 0.547 46 I N 0.113 120.606 120.570 -0.128 0.000 2.617 46 I HA 0.033 4.203 4.170 -0.000 0.000 0.256 46 I C 2.482 178.579 176.117 -0.033 0.000 1.167 46 I CA 0.291 61.534 61.300 -0.095 0.000 1.469 46 I CB -0.086 37.843 38.000 -0.120 0.000 1.098 46 I HN 0.143 nan 8.210 nan 0.000 0.436 47 I N 0.336 120.895 120.570 -0.019 0.000 2.163 47 I HA -0.264 3.905 4.170 -0.000 0.000 0.240 47 I C 2.216 178.399 176.117 0.110 0.000 1.081 47 I CA 1.320 62.648 61.300 0.046 0.000 1.353 47 I CB -0.066 37.935 38.000 0.001 0.000 1.054 47 I HN 0.165 nan 8.210 nan 0.000 0.407 48 L N 0.152 121.405 121.223 0.051 0.000 2.362 48 L HA -0.110 4.229 4.340 -0.000 0.000 0.219 48 L C 2.113 179.062 176.870 0.131 0.000 1.134 48 L CA 1.527 56.425 54.840 0.097 0.000 0.807 48 L CB -0.501 41.560 42.059 0.004 0.000 0.927 48 L HN 0.201 nan 8.230 nan 0.000 0.447 49 I N -1.240 119.370 120.570 0.067 0.000 2.277 49 I HA -0.204 3.965 4.170 -0.000 0.000 0.243 49 I C 2.458 178.611 176.117 0.061 0.000 1.094 49 I CA 0.939 62.265 61.300 0.044 0.000 1.393 49 I CB -0.270 37.713 38.000 -0.028 0.000 1.078 49 I HN 0.202 nan 8.210 nan 0.000 0.417 50 A N 0.158 123.027 122.820 0.082 0.000 2.019 50 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 50 A C 2.241 179.991 177.584 0.277 0.000 1.164 50 A CA 1.091 53.201 52.037 0.121 0.000 0.644 50 A CB -0.987 18.143 19.000 0.216 0.000 0.805 50 A HN 0.689 nan 8.150 nan 0.000 0.449 51 W N -0.037 121.319 121.300 0.093 0.000 2.436 51 W HA -0.067 4.593 4.660 -0.000 0.000 0.284 51 W C 2.373 178.949 176.519 0.096 0.000 1.225 51 W CA 1.318 58.721 57.345 0.097 0.000 1.271 51 W CB 0.015 29.508 29.460 0.055 0.000 1.114 51 W HN 0.429 nan 8.180 nan 0.000 0.559 52 S N 0.032 115.802 115.700 0.116 0.000 2.461 52 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 52 S C 1.889 176.501 174.600 0.021 0.000 1.005 52 S CA 1.032 59.262 58.200 0.050 0.000 0.942 52 S CB -0.201 63.056 63.200 0.094 0.000 0.776 52 S HN 0.207 nan 8.310 nan 0.000 0.514 53 A N 0.619 123.468 122.820 0.048 0.000 1.930 53 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 53 A C 2.223 179.899 177.584 0.154 0.000 1.175 53 A CA 1.462 53.565 52.037 0.109 0.000 0.627 53 A CB -0.772 18.270 19.000 0.070 0.000 0.815 53 A HN 0.413 nan 8.150 nan 0.000 0.443 54 V N 0.151 120.090 119.914 0.041 0.000 2.283 54 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 54 V C 2.408 178.354 176.094 -0.246 0.000 1.039 54 V CA 1.706 63.900 62.300 -0.177 0.000 1.016 54 V CB -0.653 30.867 31.823 -0.505 0.000 0.650 54 V HN 0.570 nan 8.190 nan 0.000 0.449 55 L N -0.146 120.881 121.223 -0.327 0.000 2.450 55 L HA -0.182 4.157 4.340 -0.000 0.000 0.224 55 L C 2.327 179.155 176.870 -0.070 0.000 1.149 55 L CA 1.396 56.117 54.840 -0.198 0.000 0.816 55 L CB -0.336 41.627 42.059 -0.160 0.000 0.932 55 L HN 0.481 nan 8.230 nan 0.000 0.449 56 Q N -0.633 119.148 119.800 -0.031 0.000 2.391 56 Q HA 0.083 4.423 4.340 -0.000 0.000 0.243 56 Q C 1.341 177.355 176.000 0.023 0.000 0.874 56 Q CA 0.742 56.557 55.803 0.020 0.000 0.950 56 Q CB 0.905 29.681 28.738 0.062 0.000 1.103 56 Q HN 0.368 nan 8.270 nan 0.000 0.544 57 G N 1.050 109.862 108.800 0.019 0.000 2.176 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 57 G C 0.159 175.110 174.900 0.085 0.000 0.986 57 G CA 0.410 45.525 45.100 0.025 0.000 0.643 57 G HN 0.472 nan 8.290 nan 0.000 0.522 58 T N -3.631 111.014 114.554 0.152 0.000 2.932 58 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 58 T C 0.206 175.145 174.700 0.398 0.000 1.039 58 T CA -0.578 61.647 62.100 0.209 0.000 1.024 58 T CB 2.247 71.202 68.868 0.145 0.000 1.090 58 T HN 0.368 nan 8.240 nan 0.000 0.496 59 W N 1.385 122.691 121.300 0.009 0.000 2.991 59 W HA 0.244 4.904 4.660 -0.000 0.000 0.391 59 W C 0.420 176.956 176.519 0.028 0.000 1.054 59 W CA -0.628 56.725 57.345 0.014 0.000 1.856 59 W CB 0.391 29.857 29.460 0.009 0.000 1.132 59 W HN 0.676 nan 8.180 nan 0.000 0.601 60 N N 1.733 120.493 118.700 0.101 0.000 2.455 60 N HA 0.081 4.821 4.740 -0.000 0.000 0.280 60 N C -1.928 173.590 175.510 0.015 0.000 1.055 60 N CA -1.223 51.859 53.050 0.053 0.000 0.961 60 N CB 2.135 40.674 38.487 0.088 0.000 1.121 60 N HN -0.233 nan 8.380 nan 0.000 0.476 61 P HA -0.157 nan 4.420 nan 0.000 0.216 61 P C 1.038 178.394 177.300 0.092 0.000 1.153 61 P CA 1.331 64.438 63.100 0.011 0.000 0.858 61 P CB 0.283 31.989 31.700 0.009 0.000 0.789 62 Q N -1.039 118.860 119.800 0.165 0.000 2.224 62 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 62 Q C 2.140 178.308 176.000 0.280 0.000 0.970 62 Q CA 1.183 57.176 55.803 0.316 0.000 0.865 62 Q CB -0.685 28.224 28.738 0.284 0.000 0.922 62 Q HN 0.383 nan 8.270 nan 0.000 0.445 63 L N -0.209 121.114 121.223 0.166 0.000 2.286 63 L HA 0.188 4.528 4.340 -0.000 0.000 0.203 63 L C 1.284 178.232 176.870 0.129 0.000 1.068 63 L CA -0.249 54.678 54.840 0.144 0.000 0.811 63 L CB 0.152 42.277 42.059 0.111 0.000 0.989 63 L HN 0.164 nan 8.230 nan 0.000 0.467 64 I N 1.303 121.925 120.570 0.087 0.000 2.662 64 I HA -0.110 4.060 4.170 -0.000 0.000 0.285 64 I C 1.017 177.173 176.117 0.065 0.000 1.161 64 I CA 0.973 62.309 61.300 0.061 0.000 1.415 64 I CB 1.143 39.136 38.000 -0.012 0.000 1.385 64 I HN 0.271 nan 8.210 nan 0.000 0.552 65 S N 6.367 122.112 115.700 0.075 0.000 2.727 65 S HA 0.113 4.583 4.470 -0.000 0.000 0.249 65 S C 0.312 174.867 174.600 -0.075 0.000 1.079 65 S CA 0.377 58.587 58.200 0.015 0.000 0.912 65 S CB 0.068 63.298 63.200 0.050 0.000 0.861 65 S HN 0.772 nan 8.310 nan 0.000 0.484 66 V N 2.266 122.187 119.914 0.011 0.000 4.190 66 V HA -0.182 3.938 4.120 -0.000 0.000 0.437 66 V C -1.039 174.950 176.094 -0.174 0.000 0.680 66 V CA 0.442 62.753 62.300 0.019 0.000 1.799 66 V CB -2.553 29.320 31.823 0.083 0.000 2.188 66 V HN 0.617 nan 8.190 nan 0.000 0.488 67 Y N 5.595 125.844 120.300 -0.086 0.000 2.308 67 Y HA 0.550 5.100 4.550 -0.000 0.000 0.329 67 Y C -1.158 174.402 175.900 -0.567 0.000 1.111 67 Y CA -2.411 55.523 58.100 -0.276 0.000 1.179 67 Y CB 1.357 39.718 38.460 -0.166 0.000 1.201 67 Y HN 0.389 nan 8.280 nan 0.000 0.483 68 P HA -0.079 nan 4.420 nan 0.000 0.266 68 P C -2.604 174.433 177.300 -0.439 0.000 1.186 68 P CA -0.871 61.484 63.100 -1.242 0.000 0.767 68 P CB -0.053 30.786 31.700 -1.435 0.000 0.820 69 P HA -0.054 nan 4.420 nan 0.000 0.258 69 P C 0.300 177.641 177.300 0.069 0.000 1.172 69 P CA 0.846 63.920 63.100 -0.043 0.000 0.762 69 P CB -0.054 31.697 31.700 0.085 0.000 0.764 70 A N 4.000 126.939 122.820 0.199 0.000 2.504 70 A HA -0.019 4.301 4.320 -0.000 0.000 0.242 70 A C 1.588 179.205 177.584 0.056 0.000 1.100 70 A CA 0.084 52.184 52.037 0.106 0.000 0.786 70 A CB -0.414 18.657 19.000 0.118 0.000 1.050 70 A HN 0.628 nan 8.150 nan 0.000 0.512 71 L N -0.577 120.601 121.223 -0.074 0.000 2.191 71 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 71 L C 2.223 179.041 176.870 -0.085 0.000 1.103 71 L CA 1.714 56.483 54.840 -0.119 0.000 0.769 71 L CB -0.649 41.312 42.059 -0.164 0.000 0.908 71 L HN 0.821 nan 8.230 nan 0.000 0.438 72 E N -0.703 119.407 120.200 -0.149 0.000 2.150 72 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 72 E C 1.674 178.143 176.600 -0.218 0.000 0.985 72 E CA 1.103 57.363 56.400 -0.234 0.000 0.814 72 E CB -0.329 29.125 29.700 -0.411 0.000 0.752 72 E HN 0.443 nan 8.360 nan 0.000 0.466 73 Y N 0.705 121.004 120.300 -0.002 0.000 2.616 73 Y HA 0.095 4.645 4.550 -0.000 0.000 0.296 73 Y C 1.851 177.771 175.900 0.033 0.000 1.154 73 Y CA 0.559 58.678 58.100 0.032 0.000 1.325 73 Y CB -0.666 37.832 38.460 0.063 0.000 1.007 73 Y HN 0.115 nan 8.280 nan 0.000 0.542 74 G N 0.758 109.619 108.800 0.102 0.000 2.672 74 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.324 74 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.324 74 G C 0.988 175.834 174.900 -0.090 0.000 1.286 74 G CA 0.854 45.960 45.100 0.010 0.000 1.004 74 G HN 0.332 nan 8.290 nan 0.000 0.548 75 L N 2.143 123.247 121.223 -0.198 0.000 2.554 75 L HA 0.357 4.697 4.340 -0.000 0.000 0.225 75 L C 2.161 178.953 176.870 -0.130 0.000 1.104 75 L CA 0.456 54.986 54.840 -0.515 0.000 0.866 75 L CB -0.442 41.349 42.059 -0.447 0.000 1.047 75 L HN 0.707 nan 8.230 nan 0.000 0.468 76 G N -0.697 108.159 108.800 0.093 0.000 2.582 76 G HA2 0.379 4.339 3.960 -0.000 0.000 0.283 76 G HA3 0.379 4.339 3.960 -0.000 0.000 0.283 76 G C 0.225 175.311 174.900 0.311 0.000 1.270 76 G CA 0.018 45.237 45.100 0.199 0.000 0.998 76 G HN 0.177 nan 8.290 nan 0.000 0.499 77 G N -1.567 107.367 108.800 0.223 0.000 2.699 77 G HA2 0.600 4.560 3.960 -0.000 0.000 0.246 77 G HA3 0.600 4.560 3.960 -0.000 0.000 0.246 77 G C -0.051 174.908 174.900 0.097 0.000 1.219 77 G CA 0.713 45.908 45.100 0.159 0.000 0.866 77 G HN 1.310 nan 8.290 nan 0.000 0.572 78 A N 0.954 123.756 122.820 -0.030 0.000 2.566 78 A HA 0.880 5.200 4.320 -0.000 0.000 0.292 78 A C -2.681 174.775 177.584 -0.214 0.000 1.112 78 A CA -1.249 50.632 52.037 -0.260 0.000 0.707 78 A CB 1.749 20.438 19.000 -0.518 0.000 1.302 78 A HN 0.626 nan 8.150 nan 0.000 0.409 79 P HA 0.339 nan 4.420 nan 0.000 0.275 79 P C -0.454 176.791 177.300 -0.090 0.000 1.227 79 P CA -0.077 62.957 63.100 -0.110 0.000 0.781 79 P CB 0.454 32.127 31.700 -0.044 0.000 0.906 80 L N 1.916 123.129 121.223 -0.015 0.000 2.514 80 L HA 0.067 4.407 4.340 -0.000 0.000 0.280 80 L C 1.652 178.550 176.870 0.047 0.000 1.223 80 L CA 0.691 55.550 54.840 0.033 0.000 0.864 80 L CB -0.690 41.418 42.059 0.081 0.000 1.118 80 L HN 0.732 nan 8.230 nan 0.000 0.494 81 A N 2.309 125.167 122.820 0.063 0.000 3.261 81 A HA -0.217 4.103 4.320 -0.000 0.000 0.240 81 A C 1.500 179.099 177.584 0.025 0.000 0.644 81 A CA 1.281 53.352 52.037 0.057 0.000 1.228 81 A CB -1.084 17.947 19.000 0.052 0.000 1.281 81 A HN 0.688 nan 8.150 nan 0.000 0.685 82 K N 0.180 120.569 120.400 -0.020 0.000 2.708 82 K HA 0.402 4.722 4.320 -0.000 0.000 0.219 82 K C 1.345 177.843 176.600 -0.171 0.000 1.068 82 K CA 1.186 57.444 56.287 -0.047 0.000 1.212 82 K CB -0.520 31.975 32.500 -0.008 0.000 0.978 82 K HN 1.654 nan 8.250 nan 0.000 0.475 83 G N -0.921 107.814 108.800 -0.107 0.000 2.391 83 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.204 83 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.204 83 G C 1.140 175.997 174.900 -0.073 0.000 1.012 83 G CA 0.046 45.070 45.100 -0.128 0.000 0.651 83 G HN 0.394 nan 8.290 nan 0.000 0.494 84 G N 0.729 109.461 108.800 -0.113 0.000 2.422 84 G HA2 0.081 4.041 3.960 -0.000 0.000 0.218 84 G HA3 0.081 4.041 3.960 -0.000 0.000 0.218 84 G C 1.764 176.655 174.900 -0.016 0.000 1.146 84 G CA 1.713 46.770 45.100 -0.072 0.000 0.769 84 G HN 0.914 nan 8.290 nan 0.000 0.547 85 L N -0.633 120.606 121.223 0.027 0.000 2.093 85 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 85 L C 2.388 179.281 176.870 0.038 0.000 1.085 85 L CA 1.450 56.321 54.840 0.052 0.000 0.755 85 L CB -0.551 41.576 42.059 0.114 0.000 0.904 85 L HN 0.487 nan 8.230 nan 0.000 0.435 86 W N 0.248 121.445 121.300 -0.172 0.000 2.358 86 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 86 W C 2.395 178.730 176.519 -0.308 0.000 1.208 86 W CA 1.806 58.981 57.345 -0.284 0.000 1.274 86 W CB -0.102 29.120 29.460 -0.396 0.000 1.138 86 W HN 0.228 nan 8.180 nan 0.000 0.515 87 Q N -0.276 119.510 119.800 -0.022 0.000 2.170 87 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 87 Q C 1.970 177.765 176.000 -0.343 0.000 0.976 87 Q CA 1.689 57.332 55.803 -0.267 0.000 0.858 87 Q CB -0.333 28.278 28.738 -0.213 0.000 0.907 87 Q HN 0.345 nan 8.270 nan 0.000 0.433 88 I N 0.168 120.605 120.570 -0.222 0.000 2.480 88 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 88 I C 2.178 178.151 176.117 -0.240 0.000 1.124 88 I CA 1.042 62.227 61.300 -0.191 0.000 1.444 88 I CB -0.840 37.094 38.000 -0.109 0.000 1.098 88 I HN 0.214 nan 8.210 nan 0.000 0.428 89 I N 0.911 121.331 120.570 -0.250 0.000 2.394 89 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 89 I C 2.403 178.304 176.117 -0.359 0.000 1.136 89 I CA 1.223 62.373 61.300 -0.250 0.000 1.425 89 I CB -0.516 37.398 38.000 -0.143 0.000 1.079 89 I HN 0.203 nan 8.210 nan 0.000 0.425 90 T N 1.379 115.606 114.554 -0.544 0.000 2.737 90 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 90 T C 1.991 176.404 174.700 -0.477 0.000 1.038 90 T CA 1.041 62.775 62.100 -0.610 0.000 1.144 90 T CB -0.065 68.134 68.868 -1.114 0.000 0.866 90 T HN 0.134 nan 8.240 nan 0.000 0.434 91 I N 1.239 121.551 120.570 -0.430 0.000 2.208 91 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 91 I C 2.745 178.589 176.117 -0.456 0.000 1.097 91 I CA 0.854 61.932 61.300 -0.369 0.000 1.363 91 I CB -1.676 36.170 38.000 -0.257 0.000 1.051 91 I HN 0.337 nan 8.210 nan 0.000 0.413 92 C N 1.052 120.112 119.300 -0.400 0.000 2.413 92 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 92 C C 3.207 177.836 174.990 -0.600 0.000 1.248 92 C CA 1.127 59.904 59.018 -0.402 0.000 1.742 92 C CB -1.177 26.396 27.740 -0.279 0.000 2.017 92 C HN 0.625 nan 8.230 nan 0.000 0.481 93 A N -0.452 121.964 122.820 -0.674 0.000 1.929 93 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 93 A C 2.174 178.928 177.584 -1.383 0.000 1.176 93 A CA 2.224 53.608 52.037 -1.088 0.000 0.628 93 A CB -0.955 17.455 19.000 -0.982 0.000 0.816 93 A HN 0.554 nan 8.150 nan 0.000 0.444 94 T N -0.025 114.065 114.554 -0.773 0.000 2.643 94 T HA -0.062 4.287 4.350 -0.000 0.000 0.264 94 T C 2.035 176.402 174.700 -0.555 0.000 1.045 94 T CA 1.611 63.412 62.100 -0.498 0.000 1.155 94 T CB -0.850 67.843 68.868 -0.292 0.000 0.863 94 T HN 0.551 nan 8.240 nan 0.000 0.420 95 G N 1.046 109.355 108.800 -0.818 0.000 2.450 95 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 95 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 95 G C 1.798 176.219 174.900 -0.798 0.000 1.130 95 G CA 0.992 45.423 45.100 -1.115 0.000 0.760 95 G HN 0.597 nan 8.290 nan 0.000 0.557 96 A N 0.316 122.734 122.820 -0.671 0.000 1.972 96 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 96 A C 2.116 179.767 177.584 0.112 0.000 1.169 96 A CA 1.314 53.259 52.037 -0.153 0.000 0.635 96 A CB -0.402 18.452 19.000 -0.244 0.000 0.810 96 A HN 0.258 nan 8.150 nan 0.000 0.446 97 F N -0.262 119.621 119.950 -0.111 0.000 2.128 97 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 97 F C 2.458 178.284 175.800 0.044 0.000 1.100 97 F CA 0.670 58.657 58.000 -0.022 0.000 1.260 97 F CB -1.169 37.704 39.000 -0.212 0.000 1.009 97 F HN 0.017 nan 8.300 nan 0.000 0.476 98 V N -1.084 118.900 119.914 0.117 0.000 2.759 98 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 98 V C 2.216 178.356 176.094 0.077 0.000 1.080 98 V CA 1.662 63.988 62.300 0.043 0.000 1.101 98 V CB -0.838 30.969 31.823 -0.027 0.000 0.698 98 V HN 0.256 nan 8.190 nan 0.000 0.477 99 S N -1.436 114.364 115.700 0.167 0.000 2.395 99 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 99 S C 1.580 176.339 174.600 0.264 0.000 1.027 99 S CA 0.717 59.063 58.200 0.242 0.000 0.965 99 S CB -0.261 63.164 63.200 0.375 0.000 0.812 99 S HN 0.787 nan 8.310 nan 0.000 0.482 100 W N 2.576 123.991 121.300 0.192 0.000 2.354 100 W HA -0.178 4.482 4.660 -0.000 0.000 0.315 100 W C 2.409 179.062 176.519 0.224 0.000 1.206 100 W CA 1.494 58.973 57.345 0.223 0.000 1.290 100 W CB -0.569 29.072 29.460 0.302 0.000 1.152 100 W HN 0.335 nan 8.180 nan 0.000 0.489 101 A N 0.505 123.649 122.820 0.539 0.000 1.877 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 101 A C 1.865 179.482 177.584 0.055 0.000 1.186 101 A CA 1.729 53.989 52.037 0.372 0.000 0.620 101 A CB -1.186 17.994 19.000 0.301 0.000 0.822 101 A HN 0.260 nan 8.150 nan 0.000 0.443 102 L N -0.337 120.811 121.223 -0.124 0.000 2.191 102 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 102 L C 2.464 179.126 176.870 -0.346 0.000 1.103 102 L CA 1.864 56.445 54.840 -0.432 0.000 0.769 102 L CB -0.870 40.597 42.059 -0.987 0.000 0.908 102 L HN 0.516 nan 8.230 nan 0.000 0.438 103 R N -0.349 120.061 120.500 -0.150 0.000 2.092 103 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 103 R C 2.055 178.331 176.300 -0.040 0.000 1.119 103 R CA 1.381 57.477 56.100 -0.006 0.000 0.970 103 R CB -0.002 30.245 30.300 -0.088 0.000 0.864 103 R HN 0.438 nan 8.270 nan 0.000 0.440 104 E N -0.228 119.907 120.200 -0.107 0.000 2.077 104 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 104 E C 1.963 178.583 176.600 0.035 0.000 0.989 104 E CA 1.500 57.868 56.400 -0.054 0.000 0.800 104 E CB 0.027 29.718 29.700 -0.015 0.000 0.746 104 E HN 0.151 nan 8.360 nan 0.000 0.452 105 V N 1.666 121.602 119.914 0.037 0.000 2.469 105 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 105 V C 1.997 178.160 176.094 0.116 0.000 1.064 105 V CA 1.805 64.154 62.300 0.080 0.000 1.066 105 V CB -0.460 31.297 31.823 -0.110 0.000 0.667 105 V HN 0.256 nan 8.190 nan 0.000 0.461 106 E N -0.198 120.051 120.200 0.082 0.000 2.110 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 106 E C 2.180 178.768 176.600 -0.020 0.000 0.988 106 E CA 1.352 57.809 56.400 0.096 0.000 0.804 106 E CB -0.144 29.681 29.700 0.208 0.000 0.745 106 E HN 0.565 nan 8.360 nan 0.000 0.458 107 I N 0.550 121.084 120.570 -0.059 0.000 2.315 107 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 107 I C 2.327 178.420 176.117 -0.039 0.000 1.117 107 I CA 0.465 61.681 61.300 -0.139 0.000 1.404 107 I CB -0.219 37.723 38.000 -0.097 0.000 1.071 107 I HN 0.258 nan 8.210 nan 0.000 0.419 108 C N 0.654 119.981 119.300 0.045 0.000 2.453 108 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 108 C C 2.907 177.917 174.990 0.034 0.000 1.262 108 C CA 0.759 59.811 59.018 0.057 0.000 1.718 108 C CB -1.148 26.693 27.740 0.168 0.000 2.031 108 C HN 0.428 nan 8.230 nan 0.000 0.480 109 R N 0.800 121.372 120.500 0.120 0.000 2.092 109 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 109 R C 2.286 178.618 176.300 0.054 0.000 1.119 109 R CA 1.170 57.336 56.100 0.111 0.000 0.970 109 R CB -0.273 30.131 30.300 0.174 0.000 0.864 109 R HN 0.548 nan 8.270 nan 0.000 0.440 110 K N 0.903 121.313 120.400 0.016 0.000 2.103 110 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 110 K C 1.688 178.329 176.600 0.068 0.000 1.052 110 K CA 1.008 57.310 56.287 0.025 0.000 0.945 110 K CB 0.131 32.601 32.500 -0.050 0.000 0.722 110 K HN 0.139 nan 8.250 nan 0.000 0.443 111 L N -0.258 120.991 121.223 0.043 0.000 2.558 111 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 111 L C 0.936 177.833 176.870 0.045 0.000 1.128 111 L CA 0.434 55.311 54.840 0.063 0.000 0.868 111 L CB 0.156 42.212 42.059 -0.005 0.000 1.006 111 L HN 0.493 nan 8.230 nan 0.000 0.454 112 G N 1.792 110.596 108.800 0.007 0.000 2.221 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 112 G C 0.244 175.105 174.900 -0.066 0.000 1.041 112 G CA 0.733 45.818 45.100 -0.025 0.000 0.807 112 G HN 0.497 nan 8.290 nan 0.000 0.502 113 I N -2.506 118.006 120.570 -0.096 0.000 3.205 113 I HA 0.919 5.089 4.170 -0.000 0.000 0.310 113 I C 0.981 176.980 176.117 -0.196 0.000 1.089 113 I CA -0.943 60.296 61.300 -0.100 0.000 1.023 113 I CB 1.234 39.201 38.000 -0.054 0.000 1.269 113 I HN 0.162 nan 8.210 nan 0.000 0.512 114 G N 0.443 109.189 108.800 -0.089 0.000 2.606 114 G HA2 0.207 4.167 3.960 -0.000 0.000 0.252 114 G HA3 0.207 4.167 3.960 -0.000 0.000 0.252 114 G C -0.613 174.207 174.900 -0.134 0.000 1.206 114 G CA -0.335 44.697 45.100 -0.114 0.000 0.861 114 G HN 0.658 nan 8.290 nan 0.000 0.561 115 Y N -0.108 120.139 120.300 -0.088 0.000 2.496 115 Y HA 0.135 4.685 4.550 -0.000 0.000 0.313 115 Y C 2.073 177.982 175.900 0.016 0.000 1.184 115 Y CA -0.219 57.856 58.100 -0.043 0.000 1.275 115 Y CB -0.518 37.898 38.460 -0.074 0.000 1.103 115 Y HN 0.661 nan 8.280 nan 0.000 0.513 116 H N -1.328 117.852 119.070 0.184 0.000 2.423 116 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 116 H C 1.823 177.302 175.328 0.252 0.000 1.075 116 H CA 1.824 58.003 56.048 0.218 0.000 1.342 116 H CB -0.062 29.768 29.762 0.112 0.000 1.395 116 H HN 0.275 nan 8.280 nan 0.000 0.530 117 I N 0.866 121.618 120.570 0.304 0.000 2.163 117 I HA -0.141 4.029 4.170 -0.000 0.000 0.240 117 I C -0.539 175.749 176.117 0.285 0.000 1.081 117 I CA 0.825 62.265 61.300 0.234 0.000 1.353 117 I CB -1.301 36.791 38.000 0.152 0.000 1.054 117 I HN 0.210 nan 8.210 nan 0.000 0.407 118 P HA -0.257 nan 4.420 nan 0.000 0.216 118 P C 1.942 179.433 177.300 0.319 0.000 1.153 118 P CA 1.797 65.091 63.100 0.323 0.000 0.858 118 P CB -0.247 31.589 31.700 0.227 0.000 0.789 119 F N 1.368 121.431 119.950 0.189 0.000 2.102 119 F HA -0.080 4.446 4.527 -0.000 0.000 0.298 119 F C 2.376 178.342 175.800 0.277 0.000 1.105 119 F CA 1.653 59.770 58.000 0.196 0.000 1.239 119 F CB -1.032 38.051 39.000 0.139 0.000 0.991 119 F HN -0.086 nan 8.300 nan 0.000 0.474 120 A N -0.235 122.622 122.820 0.062 0.000 1.933 120 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 120 A C 2.104 179.738 177.584 0.082 0.000 1.175 120 A CA 1.476 53.451 52.037 -0.103 0.000 0.628 120 A CB -1.555 17.453 19.000 0.013 0.000 0.814 120 A HN 0.520 nan 8.150 nan 0.000 0.444 121 F N 1.101 121.071 119.950 0.033 0.000 2.325 121 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 121 F C 2.317 178.152 175.800 0.058 0.000 1.090 121 F CA 0.400 58.429 58.000 0.049 0.000 1.392 121 F CB -0.573 38.478 39.000 0.086 0.000 1.053 121 F HN 0.236 nan 8.300 nan 0.000 0.521 122 A N -0.273 122.495 122.820 -0.087 0.000 2.019 122 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 122 A C 2.012 179.510 177.584 -0.142 0.000 1.164 122 A CA 1.348 53.265 52.037 -0.200 0.000 0.644 122 A CB -1.437 17.486 19.000 -0.128 0.000 0.805 122 A HN 0.351 nan 8.150 nan 0.000 0.449 123 F N 0.198 120.009 119.950 -0.232 0.000 2.171 123 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 123 F C 2.696 178.447 175.800 -0.080 0.000 1.090 123 F CA 0.840 58.758 58.000 -0.137 0.000 1.293 123 F CB -0.556 38.364 39.000 -0.134 0.000 1.013 123 F HN 0.270 nan 8.300 nan 0.000 0.486 124 A N 0.002 122.877 122.820 0.093 0.000 1.929 124 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 124 A C 2.253 179.793 177.584 -0.073 0.000 1.176 124 A CA 1.214 53.271 52.037 0.033 0.000 0.628 124 A CB -0.915 18.128 19.000 0.072 0.000 0.816 124 A HN 0.356 nan 8.150 nan 0.000 0.444 125 I N -0.830 119.598 120.570 -0.237 0.000 2.252 125 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 125 I C 2.087 178.208 176.117 0.006 0.000 1.102 125 I CA 0.845 62.035 61.300 -0.184 0.000 1.385 125 I CB -0.244 37.572 38.000 -0.306 0.000 1.064 125 I HN 0.204 nan 8.210 nan 0.000 0.414 126 L N 0.642 121.846 121.223 -0.032 0.000 2.217 126 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 126 L C 2.575 179.475 176.870 0.051 0.000 1.107 126 L CA 1.655 56.512 54.840 0.029 0.000 0.783 126 L CB -1.031 41.009 42.059 -0.032 0.000 0.919 126 L HN 0.165 nan 8.230 nan 0.000 0.442 127 A N -1.563 121.296 122.820 0.065 0.000 1.929 127 A HA -0.253 4.066 4.320 -0.000 0.000 0.216 127 A C 2.269 179.929 177.584 0.126 0.000 1.176 127 A CA 1.294 53.388 52.037 0.096 0.000 0.628 127 A CB -0.883 18.193 19.000 0.127 0.000 0.816 127 A HN 0.470 nan 8.150 nan 0.000 0.444 128 Y N 0.116 120.424 120.300 0.015 0.000 2.128 128 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 128 Y C 1.826 177.735 175.900 0.015 0.000 1.154 128 Y CA 1.804 59.947 58.100 0.071 0.000 1.149 128 Y CB -0.376 38.129 38.460 0.074 0.000 0.976 128 Y HN 0.183 nan 8.280 nan 0.000 0.505 129 L N 0.072 121.169 121.223 -0.209 0.000 2.275 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 129 L C 2.356 178.796 176.870 -0.716 0.000 1.119 129 L CA 2.056 56.538 54.840 -0.598 0.000 0.790 129 L CB -1.270 40.396 42.059 -0.655 0.000 0.919 129 L HN 0.302 nan 8.230 nan 0.000 0.443 130 T N -0.777 113.600 114.554 -0.295 0.000 2.737 130 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 130 T C 1.926 176.641 174.700 0.025 0.000 1.038 130 T CA 1.211 63.292 62.100 -0.031 0.000 1.144 130 T CB -0.148 68.790 68.868 0.115 0.000 0.866 130 T HN 0.227 nan 8.240 nan 0.000 0.434 131 L N 0.268 121.519 121.223 0.046 0.000 2.217 131 L HA 0.055 4.394 4.340 -0.000 0.000 0.211 131 L C 2.342 179.275 176.870 0.105 0.000 1.107 131 L CA 0.654 55.585 54.840 0.152 0.000 0.783 131 L CB -0.209 41.975 42.059 0.208 0.000 0.919 131 L HN 0.127 nan 8.230 nan 0.000 0.442 132 V N -1.298 118.559 119.914 -0.095 0.000 3.621 132 V HA 0.035 4.155 4.120 -0.000 0.000 0.263 132 V C 1.268 177.357 176.094 -0.008 0.000 1.272 132 V CA 0.605 62.830 62.300 -0.126 0.000 1.080 132 V CB 1.275 32.724 31.823 -0.623 0.000 0.816 132 V HN 0.270 nan 8.190 nan 0.000 0.451 133 L N -2.401 118.756 121.223 -0.110 0.000 3.147 133 L HA 0.354 4.694 4.340 -0.000 0.000 0.166 133 L C 1.806 178.769 176.870 0.156 0.000 1.146 133 L CA 1.176 56.038 54.840 0.037 0.000 0.858 133 L CB -0.619 41.267 42.059 -0.288 0.000 1.500 133 L HN 0.131 nan 8.230 nan 0.000 0.547 134 F N 1.243 121.262 119.950 0.116 0.000 2.091 134 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 134 F C 2.846 178.692 175.800 0.075 0.000 1.103 134 F CA 1.941 59.987 58.000 0.076 0.000 1.228 134 F CB -1.180 37.840 39.000 0.034 0.000 0.984 134 F HN 0.187 nan 8.300 nan 0.000 0.477 135 R N 0.458 121.114 120.500 0.260 0.000 2.066 135 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 135 R C -0.543 175.865 176.300 0.180 0.000 1.131 135 R CA 1.223 57.438 56.100 0.192 0.000 0.955 135 R CB -1.436 28.984 30.300 0.200 0.000 0.851 135 R HN 0.121 nan 8.270 nan 0.000 0.432 136 P HA -0.217 nan 4.420 nan 0.000 0.218 136 P C 1.344 178.684 177.300 0.065 0.000 1.154 136 P CA 1.392 64.644 63.100 0.254 0.000 0.872 136 P CB 0.019 31.971 31.700 0.420 0.000 0.790 137 V N -1.499 118.431 119.914 0.028 0.000 2.307 137 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 137 V C 2.379 178.462 176.094 -0.018 0.000 1.045 137 V CA 1.879 64.135 62.300 -0.072 0.000 1.024 137 V CB -0.987 30.853 31.823 0.028 0.000 0.651 137 V HN 0.104 nan 8.190 nan 0.000 0.449 138 M N -1.306 118.318 119.600 0.040 0.000 2.159 138 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 138 M C 2.075 178.386 176.300 0.018 0.000 1.063 138 M CA 1.938 57.257 55.300 0.032 0.000 1.110 138 M CB -0.287 32.343 32.600 0.049 0.000 1.374 138 M HN 0.269 nan 8.290 nan 0.000 0.411 139 M N -1.079 118.523 119.600 0.003 0.000 2.595 139 M HA 0.095 4.575 4.480 -0.000 0.000 0.248 139 M C 1.256 177.584 176.300 0.047 0.000 1.119 139 M CA 0.769 56.033 55.300 -0.059 0.000 1.079 139 M CB 0.185 32.594 32.600 -0.320 0.000 1.472 139 M HN 0.579 nan 8.290 nan 0.000 0.501 140 G N 0.690 109.515 108.800 0.042 0.000 2.175 140 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 140 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 140 G C 0.031 174.938 174.900 0.011 0.000 0.982 140 G CA 0.023 45.136 45.100 0.021 0.000 0.641 140 G HN 0.739 nan 8.290 nan 0.000 0.527 141 A N -1.627 121.262 122.820 0.115 0.000 2.594 141 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 141 A C 0.127 177.756 177.584 0.074 0.000 1.071 141 A CA 0.070 52.105 52.037 -0.002 0.000 0.685 141 A CB 0.136 19.143 19.000 0.011 0.000 1.285 141 A HN 0.591 nan 8.150 nan 0.000 0.405 142 W N 1.064 122.399 121.300 0.058 0.000 2.699 142 W HA 0.117 4.777 4.660 -0.000 0.000 0.249 142 W C 1.938 178.338 176.519 -0.198 0.000 1.280 142 W CA 0.599 57.930 57.345 -0.024 0.000 1.345 142 W CB 0.424 29.867 29.460 -0.028 0.000 1.128 142 W HN 0.905 nan 8.180 nan 0.000 0.642 143 G N -0.709 108.098 108.800 0.011 0.000 2.534 143 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 143 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 143 G C 0.842 175.669 174.900 -0.122 0.000 1.128 143 G CA 0.412 45.416 45.100 -0.160 0.000 0.784 143 G HN 0.271 nan 8.290 nan 0.000 0.542 144 Y N 1.136 121.534 120.300 0.164 0.000 2.571 144 Y HA 0.387 4.936 4.550 -0.000 0.000 0.294 144 Y C 2.009 178.162 175.900 0.423 0.000 1.141 144 Y CA -0.480 57.794 58.100 0.290 0.000 1.308 144 Y CB -0.234 38.376 38.460 0.249 0.000 1.002 144 Y HN 0.227 nan 8.280 nan 0.000 0.551 145 A N 0.536 123.512 122.820 0.260 0.000 2.304 145 A HA 0.435 4.755 4.320 -0.000 0.000 0.271 145 A C -0.100 177.183 177.584 -0.501 0.000 1.091 145 A CA -0.674 51.351 52.037 -0.020 0.000 0.812 145 A CB -0.330 18.653 19.000 -0.030 0.000 1.056 145 A HN 0.257 nan 8.150 nan 0.000 0.489 146 F N 0.796 120.036 119.950 -1.183 0.000 2.444 146 F HA 0.582 5.109 4.527 -0.000 0.000 0.331 146 F C -2.284 173.239 175.800 -0.462 0.000 1.167 146 F CA -2.872 54.357 58.000 -1.284 0.000 1.262 146 F CB -0.299 38.104 39.000 -0.995 0.000 1.196 146 F HN 0.296 nan 8.300 nan 0.000 0.583 147 P HA 0.098 nan 4.420 nan 0.000 0.286 147 P C -1.473 175.866 177.300 0.065 0.000 1.261 147 P CA -0.253 62.660 63.100 -0.312 0.000 0.821 147 P CB 0.783 32.145 31.700 -0.563 0.000 1.013 148 Y N 1.380 121.658 120.300 -0.037 0.000 2.636 148 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 148 Y C 1.326 177.197 175.900 -0.048 0.000 1.286 148 Y CA -0.667 57.419 58.100 -0.023 0.000 1.688 148 Y CB -0.409 38.011 38.460 -0.067 0.000 1.662 148 Y HN 0.440 nan 8.280 nan 0.000 0.465 149 G N 0.906 109.787 108.800 0.135 0.000 2.760 149 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 149 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 149 G C 0.440 175.410 174.900 0.116 0.000 1.427 149 G CA -0.744 44.408 45.100 0.086 0.000 1.109 149 G HN 0.422 nan 8.290 nan 0.000 0.553 150 I N 0.006 120.594 120.570 0.030 0.000 2.121 150 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 150 I C 2.041 178.108 176.117 -0.084 0.000 1.047 150 I CA 2.156 63.420 61.300 -0.059 0.000 1.308 150 I CB -0.002 37.908 38.000 -0.149 0.000 1.015 150 I HN 0.661 nan 8.210 nan 0.000 0.410 151 W N -0.153 121.268 121.300 0.202 0.000 2.640 151 W HA -0.027 4.633 4.660 -0.000 0.000 0.271 151 W C 2.827 179.453 176.519 0.180 0.000 1.218 151 W CA 0.998 58.442 57.345 0.165 0.000 1.382 151 W CB -0.674 28.853 29.460 0.112 0.000 1.067 151 W HN 0.083 nan 8.180 nan 0.000 0.590 152 T N -1.785 112.998 114.554 0.383 0.000 2.929 152 T HA -0.267 4.083 4.350 -0.000 0.000 0.271 152 T C 1.595 176.500 174.700 0.343 0.000 1.085 152 T CA 1.676 63.965 62.100 0.316 0.000 1.125 152 T CB -0.686 68.306 68.868 0.207 0.000 0.874 152 T HN 0.360 nan 8.240 nan 0.000 0.494 153 H N 1.552 120.756 119.070 0.225 0.000 2.448 153 H HA 0.194 4.750 4.556 -0.000 0.000 0.292 153 H C 2.036 177.521 175.328 0.263 0.000 1.035 153 H CA 0.488 56.707 56.048 0.284 0.000 1.349 153 H CB -0.699 29.212 29.762 0.249 0.000 1.425 153 H HN 0.348 nan 8.280 nan 0.000 0.539 154 L N 0.995 122.068 121.223 -0.251 0.000 2.083 154 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 154 L C 2.106 179.024 176.870 0.078 0.000 1.083 154 L CA 1.495 56.233 54.840 -0.170 0.000 0.752 154 L CB -0.417 41.598 42.059 -0.073 0.000 0.899 154 L HN 0.194 nan 8.230 nan 0.000 0.433 155 D N -0.692 119.824 120.400 0.193 0.000 2.178 155 D HA -0.226 4.414 4.640 -0.000 0.000 0.201 155 D C 1.800 178.225 176.300 0.208 0.000 0.980 155 D CA 1.070 55.194 54.000 0.206 0.000 0.842 155 D CB -0.165 40.780 40.800 0.242 0.000 0.948 155 D HN 0.453 nan 8.370 nan 0.000 0.472 156 W N 1.590 122.958 121.300 0.114 0.000 2.358 156 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 156 W C 2.050 178.604 176.519 0.058 0.000 1.208 156 W CA 0.992 58.410 57.345 0.123 0.000 1.274 156 W CB -0.244 29.332 29.460 0.194 0.000 1.138 156 W HN -0.260 nan 8.180 nan 0.000 0.515 157 V N 0.343 120.295 119.914 0.063 0.000 2.358 157 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 157 V C 2.366 178.316 176.094 -0.241 0.000 1.047 157 V CA 2.224 64.430 62.300 -0.157 0.000 1.035 157 V CB -1.138 30.671 31.823 -0.023 0.000 0.658 157 V HN 0.152 nan 8.190 nan 0.000 0.452 158 S N 0.916 116.563 115.700 -0.088 0.000 2.348 158 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 158 S C 1.847 176.450 174.600 0.005 0.000 1.033 158 S CA 1.660 59.853 58.200 -0.012 0.000 1.010 158 S CB -0.487 62.803 63.200 0.150 0.000 0.891 158 S HN 0.624 nan 8.310 nan 0.000 0.442 159 N N 1.108 119.789 118.700 -0.032 0.000 2.188 159 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 159 N C 1.741 177.160 175.510 -0.151 0.000 1.018 159 N CA 1.405 54.432 53.050 -0.038 0.000 0.858 159 N CB -0.811 37.652 38.487 -0.040 0.000 0.989 159 N HN 0.384 nan 8.380 nan 0.000 0.426 160 T N -0.108 114.207 114.554 -0.399 0.000 2.809 160 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 160 T C 1.977 176.494 174.700 -0.304 0.000 1.039 160 T CA 1.264 63.098 62.100 -0.443 0.000 1.141 160 T CB -0.610 67.657 68.868 -1.001 0.000 0.869 160 T HN 0.346 nan 8.240 nan 0.000 0.437 161 G N -0.002 108.474 108.800 -0.540 0.000 2.422 161 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 161 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 161 G C 1.102 175.896 174.900 -0.177 0.000 1.146 161 G CA 0.426 45.108 45.100 -0.696 0.000 0.769 161 G HN 0.469 nan 8.290 nan 0.000 0.547 162 Y N 1.112 121.399 120.300 -0.022 0.000 2.546 162 Y HA 0.110 4.660 4.550 -0.000 0.000 0.287 162 Y C 2.915 178.828 175.900 0.021 0.000 1.158 162 Y CA 0.761 58.889 58.100 0.047 0.000 1.307 162 Y CB -0.183 38.281 38.460 0.005 0.000 1.036 162 Y HN 0.090 nan 8.280 nan 0.000 0.532 163 T N -1.075 113.522 114.554 0.071 0.000 3.007 163 T HA -0.166 4.184 4.350 -0.000 0.000 0.270 163 T C 0.437 174.897 174.700 -0.399 0.000 1.107 163 T CA 1.308 63.284 62.100 -0.207 0.000 1.118 163 T CB -0.365 68.284 68.868 -0.365 0.000 0.889 163 T HN 0.348 nan 8.240 nan 0.000 0.506 164 Y N 0.547 121.000 120.300 0.256 0.000 2.681 164 Y HA 0.466 5.016 4.550 -0.000 0.000 0.267 164 Y C 1.621 177.762 175.900 0.402 0.000 1.166 164 Y CA -0.407 57.906 58.100 0.356 0.000 1.209 164 Y CB -0.064 38.747 38.460 0.585 0.000 1.161 164 Y HN 0.279 nan 8.280 nan 0.000 0.534 165 G N 1.302 110.337 108.800 0.391 0.000 2.514 165 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.265 165 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.265 165 G C -0.350 174.825 174.900 0.458 0.000 1.150 165 G CA -0.133 45.200 45.100 0.390 0.000 0.959 165 G HN 0.367 nan 8.290 nan 0.000 0.556 166 N N 1.093 120.051 118.700 0.431 0.000 2.415 166 N HA 0.430 5.170 4.740 -0.000 0.000 0.246 166 N C 0.732 176.495 175.510 0.421 0.000 1.078 166 N CA -0.391 52.865 53.050 0.344 0.000 0.942 166 N CB 0.252 38.970 38.487 0.384 0.000 1.140 166 N HN 0.425 nan 8.380 nan 0.000 0.501 167 F N 3.240 123.210 119.950 0.033 0.000 2.546 167 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 167 F C 1.633 177.392 175.800 -0.070 0.000 1.120 167 F CA 1.044 59.040 58.000 -0.007 0.000 1.456 167 F CB -0.113 38.754 39.000 -0.222 0.000 1.088 167 F HN 0.742 nan 8.300 nan 0.000 0.572 168 H N -2.587 116.527 119.070 0.073 0.000 2.426 168 H HA -0.247 4.309 4.556 -0.000 0.000 0.298 168 H C 1.594 176.816 175.328 -0.177 0.000 1.107 168 H CA 1.526 57.562 56.048 -0.019 0.000 1.298 168 H CB -0.210 29.465 29.762 -0.146 0.000 1.377 168 H HN 0.272 nan 8.280 nan 0.000 0.519 169 Y N 0.741 121.097 120.300 0.093 0.000 2.497 169 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 169 Y C 1.198 177.106 175.900 0.014 0.000 1.137 169 Y CA 0.135 58.313 58.100 0.130 0.000 1.285 169 Y CB -0.173 38.470 38.460 0.306 0.000 0.991 169 Y HN 0.163 nan 8.280 nan 0.000 0.556 170 N N 2.445 120.798 118.700 -0.578 0.000 2.414 170 N HA -0.058 4.682 4.740 -0.000 0.000 0.268 170 N C -1.661 173.339 175.510 -0.851 0.000 1.286 170 N CA -1.278 50.805 53.050 -1.612 0.000 0.896 170 N CB 0.865 38.007 38.487 -2.242 0.000 1.093 170 N HN 0.070 nan 8.380 nan 0.000 0.480 171 P HA -0.095 nan 4.420 nan 0.000 0.219 171 P C 0.633 177.737 177.300 -0.327 0.000 1.150 171 P CA 1.033 63.905 63.100 -0.379 0.000 0.814 171 P CB 0.164 31.426 31.700 -0.730 0.000 0.787 172 A N -0.637 121.926 122.820 -0.427 0.000 2.016 172 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 172 A C 2.343 179.896 177.584 -0.051 0.000 1.162 172 A CA 0.871 52.837 52.037 -0.118 0.000 0.662 172 A CB -1.795 17.173 19.000 -0.053 0.000 0.812 172 A HN 0.231 nan 8.150 nan 0.000 0.450 173 H N -0.497 118.384 119.070 -0.315 0.000 2.462 173 H HA 0.020 4.576 4.556 -0.000 0.000 0.292 173 H C 1.819 177.031 175.328 -0.193 0.000 1.049 173 H CA 1.563 57.477 56.048 -0.224 0.000 1.334 173 H CB -0.015 29.525 29.762 -0.371 0.000 1.404 173 H HN 0.470 nan 8.280 nan 0.000 0.544 174 M N -0.048 119.452 119.600 -0.167 0.000 2.156 174 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 174 M C 2.472 178.609 176.300 -0.272 0.000 1.067 174 M CA 1.165 56.328 55.300 -0.228 0.000 1.131 174 M CB -0.056 32.453 32.600 -0.152 0.000 1.368 174 M HN 0.202 nan 8.290 nan 0.000 0.416 175 I N 0.330 120.745 120.570 -0.259 0.000 2.226 175 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 175 I C 2.754 178.706 176.117 -0.276 0.000 1.100 175 I CA 1.208 62.262 61.300 -0.409 0.000 1.374 175 I CB -0.610 37.040 38.000 -0.583 0.000 1.057 175 I HN 0.256 nan 8.210 nan 0.000 0.413 176 A N 1.174 123.971 122.820 -0.037 0.000 1.877 176 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 176 A C 2.304 179.953 177.584 0.107 0.000 1.186 176 A CA 1.518 53.656 52.037 0.168 0.000 0.620 176 A CB -0.817 18.322 19.000 0.232 0.000 0.822 176 A HN 0.364 nan 8.150 nan 0.000 0.443 177 I N -0.073 120.408 120.570 -0.149 0.000 2.226 177 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 177 I C 2.677 178.488 176.117 -0.509 0.000 1.100 177 I CA 1.504 62.551 61.300 -0.421 0.000 1.374 177 I CB -0.303 37.271 38.000 -0.709 0.000 1.057 177 I HN 0.250 nan 8.210 nan 0.000 0.413 178 S N 0.619 116.079 115.700 -0.399 0.000 2.370 178 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 178 S C 1.824 176.309 174.600 -0.192 0.000 1.033 178 S CA 1.490 59.494 58.200 -0.327 0.000 1.011 178 S CB -0.394 62.542 63.200 -0.439 0.000 0.852 178 S HN 0.263 nan 8.310 nan 0.000 0.457 179 F N 0.590 120.447 119.950 -0.155 0.000 2.186 179 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 179 F C 1.829 177.550 175.800 -0.132 0.000 1.090 179 F CA 0.196 58.103 58.000 -0.155 0.000 1.307 179 F CB -0.809 38.058 39.000 -0.221 0.000 1.019 179 F HN 0.130 nan 8.300 nan 0.000 0.489 180 F N -1.175 118.851 119.950 0.126 0.000 2.171 180 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 180 F C 2.255 178.203 175.800 0.248 0.000 1.090 180 F CA 1.105 59.178 58.000 0.123 0.000 1.293 180 F CB -0.844 38.179 39.000 0.040 0.000 1.013 180 F HN -0.121 nan 8.300 nan 0.000 0.486 181 F N 0.134 120.192 119.950 0.181 0.000 2.098 181 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 181 F C 2.636 178.472 175.800 0.059 0.000 1.107 181 F CA 1.431 59.483 58.000 0.085 0.000 1.234 181 F CB -1.739 37.274 39.000 0.022 0.000 1.002 181 F HN -0.160 nan 8.300 nan 0.000 0.472 182 T N 0.171 114.866 114.554 0.235 0.000 2.759 182 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 182 T C 1.992 176.769 174.700 0.128 0.000 1.042 182 T CA 1.487 63.668 62.100 0.135 0.000 1.140 182 T CB -0.492 68.427 68.868 0.085 0.000 0.864 182 T HN 0.307 nan 8.240 nan 0.000 0.455 183 N N 0.968 119.757 118.700 0.148 0.000 2.106 183 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 183 N C 2.148 177.723 175.510 0.109 0.000 1.029 183 N CA 1.310 54.422 53.050 0.103 0.000 0.848 183 N CB -0.170 38.363 38.487 0.076 0.000 1.007 183 N HN 0.395 nan 8.380 nan 0.000 0.423 184 A N 1.355 124.266 122.820 0.152 0.000 1.969 184 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 184 A C 2.129 179.762 177.584 0.082 0.000 1.169 184 A CA 0.753 52.861 52.037 0.118 0.000 0.635 184 A CB -0.597 18.481 19.000 0.129 0.000 0.810 184 A HN 0.398 nan 8.150 nan 0.000 0.445 185 L N 0.043 121.316 121.223 0.084 0.000 1.994 185 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 185 L C 2.565 179.481 176.870 0.078 0.000 1.071 185 L CA 2.431 57.314 54.840 0.072 0.000 0.745 185 L CB -1.184 40.919 42.059 0.073 0.000 0.892 185 L HN 0.307 nan 8.230 nan 0.000 0.431 186 A N -0.472 122.388 122.820 0.067 0.000 1.908 186 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 186 A C 2.296 179.909 177.584 0.049 0.000 1.181 186 A CA 2.057 54.118 52.037 0.039 0.000 0.627 186 A CB -1.124 17.879 19.000 0.006 0.000 0.818 186 A HN 0.547 nan 8.150 nan 0.000 0.445 187 L N -0.370 120.887 121.223 0.058 0.000 2.046 187 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 187 L C 2.668 179.584 176.870 0.076 0.000 1.077 187 L CA 2.166 57.049 54.840 0.071 0.000 0.747 187 L CB -0.743 41.356 42.059 0.066 0.000 0.896 187 L HN 0.346 nan 8.230 nan 0.000 0.432 188 A N -0.848 122.013 122.820 0.067 0.000 1.877 188 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 188 A C 2.167 179.796 177.584 0.075 0.000 1.186 188 A CA 1.861 53.934 52.037 0.059 0.000 0.620 188 A CB -0.913 18.121 19.000 0.056 0.000 0.822 188 A HN 0.402 nan 8.150 nan 0.000 0.443 189 L N -0.856 120.433 121.223 0.110 0.000 2.017 189 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 189 L C 2.401 179.343 176.870 0.121 0.000 1.073 189 L CA 2.475 57.417 54.840 0.170 0.000 0.745 189 L CB -1.139 41.046 42.059 0.210 0.000 0.894 189 L HN 0.684 nan 8.230 nan 0.000 0.432 190 H N -1.067 117.990 119.070 -0.021 0.000 2.357 190 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 190 H C 2.053 177.364 175.328 -0.028 0.000 1.082 190 H CA 1.676 57.683 56.048 -0.068 0.000 1.342 190 H CB -0.401 29.277 29.762 -0.140 0.000 1.389 190 H HN 0.277 nan 8.280 nan 0.000 0.511 191 G N 0.004 108.718 108.800 -0.144 0.000 2.421 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 191 G C 1.955 176.770 174.900 -0.141 0.000 1.171 191 G CA 1.102 46.098 45.100 -0.173 0.000 0.775 191 G HN 0.616 nan 8.290 nan 0.000 0.543 192 A N 0.351 123.131 122.820 -0.068 0.000 1.908 192 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 192 A C 2.372 179.903 177.584 -0.089 0.000 1.181 192 A CA 1.842 53.844 52.037 -0.057 0.000 0.627 192 A CB -0.490 18.508 19.000 -0.004 0.000 0.818 192 A HN 0.445 nan 8.150 nan 0.000 0.445 193 L N -0.079 121.108 121.223 -0.059 0.000 2.005 193 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 193 L C 2.436 179.243 176.870 -0.105 0.000 1.072 193 L CA 1.970 56.777 54.840 -0.056 0.000 0.744 193 L CB -0.722 41.391 42.059 0.090 0.000 0.895 193 L HN 0.157 nan 8.230 nan 0.000 0.433 194 V N -0.522 119.294 119.914 -0.162 0.000 2.287 194 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 194 V C 2.571 178.596 176.094 -0.114 0.000 1.053 194 V CA 1.521 63.735 62.300 -0.144 0.000 1.027 194 V CB -0.702 30.979 31.823 -0.236 0.000 0.646 194 V HN 0.354 nan 8.190 nan 0.000 0.447 195 L N 0.982 122.131 121.223 -0.122 0.000 2.093 195 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 195 L C 2.757 179.567 176.870 -0.101 0.000 1.085 195 L CA 2.366 57.149 54.840 -0.096 0.000 0.755 195 L CB -1.258 40.750 42.059 -0.086 0.000 0.904 195 L HN 0.602 nan 8.230 nan 0.000 0.435 196 S N -1.108 114.516 115.700 -0.128 0.000 2.402 196 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 196 S C 1.939 176.453 174.600 -0.143 0.000 1.021 196 S CA 0.771 58.878 58.200 -0.155 0.000 0.974 196 S CB -0.448 62.606 63.200 -0.243 0.000 0.800 196 S HN 0.310 nan 8.310 nan 0.000 0.484 197 A N 0.617 123.367 122.820 -0.117 0.000 2.178 197 A HA 0.729 5.049 4.320 -0.000 0.000 0.211 197 A C 2.114 179.649 177.584 -0.080 0.000 1.157 197 A CA 0.708 52.687 52.037 -0.097 0.000 0.780 197 A CB -0.573 18.398 19.000 -0.047 0.000 0.828 197 A HN 0.746 nan 8.150 nan 0.000 0.476 198 A N -0.252 122.524 122.820 -0.073 0.000 2.140 198 A HA 0.200 4.520 4.320 -0.000 0.000 0.209 198 A C 0.505 178.053 177.584 -0.060 0.000 1.181 198 A CA 0.409 52.412 52.037 -0.058 0.000 0.824 198 A CB -0.023 18.948 19.000 -0.048 0.000 0.879 198 A HN 0.438 nan 8.150 nan 0.000 0.480 199 N N 1.055 119.713 118.700 -0.069 0.000 2.818 199 N HA 0.277 5.017 4.740 -0.000 0.000 0.301 199 N C -2.771 172.694 175.510 -0.074 0.000 1.821 199 N CA -1.060 51.953 53.050 -0.063 0.000 0.930 199 N CB 1.067 39.520 38.487 -0.057 0.000 1.263 199 N HN 0.366 nan 8.380 nan 0.000 0.487 200 P HA 0.035 nan 4.420 nan 0.000 0.282 200 P C -0.288 176.967 177.300 -0.074 0.000 1.286 200 P CA -0.206 62.838 63.100 -0.094 0.000 0.777 200 P CB 0.848 32.481 31.700 -0.111 0.000 1.184 201 E N -0.009 120.150 120.200 -0.069 0.000 2.529 201 E HA -0.060 4.289 4.350 -0.000 0.000 0.259 201 E C 0.606 177.180 176.600 -0.044 0.000 0.966 201 E CA 0.294 56.663 56.400 -0.051 0.000 0.937 201 E CB 0.122 29.796 29.700 -0.044 0.000 0.923 201 E HN 0.234 nan 8.360 nan 0.000 0.468 202 K N 2.072 122.450 120.400 -0.036 0.000 2.453 202 K HA -0.056 4.263 4.320 -0.000 0.000 0.280 202 K C 0.697 177.281 176.600 -0.027 0.000 1.045 202 K CA 1.083 57.352 56.287 -0.031 0.000 1.059 202 K CB 0.050 32.535 32.500 -0.025 0.000 0.901 202 K HN 0.790 nan 8.250 nan 0.000 0.475 203 G N 3.928 112.712 108.800 -0.027 0.000 2.796 203 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.198 203 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.198 203 G C -0.353 174.532 174.900 -0.025 0.000 1.062 203 G CA -0.498 44.588 45.100 -0.022 0.000 0.752 203 G HN 0.565 nan 8.290 nan 0.000 0.487 204 K N 1.579 121.959 120.400 -0.033 0.000 2.219 204 K HA 0.465 4.785 4.320 -0.000 0.000 0.258 204 K C 0.243 176.817 176.600 -0.043 0.000 1.008 204 K CA -0.045 56.218 56.287 -0.039 0.000 0.928 204 K CB 0.610 33.078 32.500 -0.053 0.000 0.983 204 K HN 0.459 nan 8.250 nan 0.000 0.484 205 E N 1.521 121.695 120.200 -0.043 0.000 2.383 205 E HA -0.005 4.345 4.350 -0.000 0.000 0.264 205 E C -0.074 176.487 176.600 -0.064 0.000 1.050 205 E CA -0.268 56.108 56.400 -0.041 0.000 0.896 205 E CB 0.627 30.311 29.700 -0.027 0.000 0.982 205 E HN 0.406 nan 8.360 nan 0.000 0.424 206 M N 2.724 122.292 119.600 -0.053 0.000 2.261 206 M HA -0.024 4.456 4.480 -0.000 0.000 0.350 206 M C -0.135 176.117 176.300 -0.080 0.000 1.343 206 M CA 0.184 55.447 55.300 -0.062 0.000 1.003 206 M CB 0.390 32.967 32.600 -0.038 0.000 1.848 206 M HN 0.311 nan 8.290 nan 0.000 0.456 207 R N 2.551 122.970 120.500 -0.134 0.000 2.747 207 R HA 0.460 4.800 4.340 -0.000 0.000 0.278 207 R C 0.147 176.458 176.300 0.017 0.000 1.153 207 R CA 0.173 56.153 56.100 -0.201 0.000 1.206 207 R CB 0.426 30.524 30.300 -0.337 0.000 1.161 207 R HN 0.848 nan 8.270 nan 0.000 0.589 208 T N -3.372 111.328 114.554 0.244 0.000 2.910 208 T HA 0.453 4.803 4.350 -0.000 0.000 0.287 208 T C -2.012 172.790 174.700 0.171 0.000 1.050 208 T CA -1.921 60.300 62.100 0.202 0.000 1.011 208 T CB 1.768 70.754 68.868 0.197 0.000 1.195 208 T HN 0.210 nan 8.240 nan 0.000 0.540 209 P HA -0.049 nan 4.420 nan 0.000 0.216 209 P C 0.685 178.024 177.300 0.066 0.000 1.150 209 P CA 1.256 64.398 63.100 0.070 0.000 0.843 209 P CB -0.169 31.556 31.700 0.041 0.000 0.787 210 D N -1.745 118.671 120.400 0.026 0.000 2.116 210 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 210 D C 1.915 178.185 176.300 -0.050 0.000 0.998 210 D CA 1.165 55.133 54.000 -0.053 0.000 0.836 210 D CB -0.785 39.920 40.800 -0.158 0.000 0.951 210 D HN 0.351 nan 8.370 nan 0.000 0.449 211 H N 0.490 119.589 119.070 0.048 0.000 2.422 211 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 211 H C 1.918 177.316 175.328 0.116 0.000 1.098 211 H CA 1.150 57.239 56.048 0.067 0.000 1.315 211 H CB 0.088 29.875 29.762 0.042 0.000 1.382 211 H HN 0.419 nan 8.280 nan 0.000 0.523 212 E N 0.486 120.819 120.200 0.221 0.000 2.046 212 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 212 E C 1.800 178.537 176.600 0.230 0.000 0.982 212 E CA 0.720 57.252 56.400 0.220 0.000 0.800 212 E CB 0.094 29.880 29.700 0.143 0.000 0.756 212 E HN 0.377 nan 8.360 nan 0.000 0.449 213 D N 0.390 120.867 120.400 0.128 0.000 2.158 213 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 213 D C 1.903 178.268 176.300 0.108 0.000 0.995 213 D CA 1.358 55.407 54.000 0.082 0.000 0.846 213 D CB -0.365 40.449 40.800 0.023 0.000 0.941 213 D HN 0.114 nan 8.370 nan 0.000 0.456 214 T N 0.048 114.670 114.554 0.114 0.000 2.896 214 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 214 T C 1.629 176.413 174.700 0.140 0.000 1.050 214 T CA 0.254 62.412 62.100 0.096 0.000 1.140 214 T CB -0.265 68.646 68.868 0.070 0.000 0.877 214 T HN 0.124 nan 8.240 nan 0.000 0.457 215 F N 0.859 120.856 119.950 0.078 0.000 2.146 215 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 215 F C 1.685 177.480 175.800 -0.007 0.000 1.096 215 F CA 0.880 58.903 58.000 0.038 0.000 1.275 215 F CB -0.384 38.652 39.000 0.059 0.000 1.008 215 F HN 0.093 nan 8.300 nan 0.000 0.480 216 F N 0.286 120.214 119.950 -0.036 0.000 2.293 216 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 216 F C 2.503 178.210 175.800 -0.155 0.000 1.089 216 F CA 0.945 58.849 58.000 -0.159 0.000 1.377 216 F CB -0.287 38.698 39.000 -0.025 0.000 1.051 216 F HN -0.207 nan 8.300 nan 0.000 0.511 217 R N 0.288 120.827 120.500 0.065 0.000 2.092 217 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 217 R C 1.785 178.050 176.300 -0.057 0.000 1.119 217 R CA 1.554 57.675 56.100 0.036 0.000 0.970 217 R CB -0.400 29.928 30.300 0.045 0.000 0.864 217 R HN 0.076 nan 8.270 nan 0.000 0.440 218 D N -0.232 120.091 120.400 -0.128 0.000 2.144 218 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 218 D C 1.625 177.759 176.300 -0.276 0.000 0.978 218 D CA 0.788 54.686 54.000 -0.169 0.000 0.833 218 D CB -0.000 40.706 40.800 -0.156 0.000 0.961 218 D HN 0.098 nan 8.370 nan 0.000 0.470 219 L N -0.433 120.487 121.223 -0.505 0.000 2.068 219 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 219 L C 1.856 178.511 176.870 -0.359 0.000 1.076 219 L CA 1.288 55.775 54.840 -0.589 0.000 0.753 219 L CB 0.103 41.496 42.059 -1.109 0.000 0.910 219 L HN -0.128 nan 8.230 nan 0.000 0.439 220 V N -1.288 118.451 119.914 -0.291 0.000 3.572 220 V HA 0.427 4.547 4.120 -0.000 0.000 0.260 220 V C 1.483 177.593 176.094 0.027 0.000 1.324 220 V CA 0.647 62.895 62.300 -0.087 0.000 1.068 220 V CB 0.484 32.314 31.823 0.011 0.000 0.837 220 V HN 0.625 nan 8.190 nan 0.000 0.450 221 G N -0.139 108.679 108.800 0.030 0.000 2.175 221 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 221 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 221 G C -0.170 174.854 174.900 0.208 0.000 0.982 221 G CA 0.372 45.520 45.100 0.080 0.000 0.641 221 G HN 0.528 nan 8.290 nan 0.000 0.527 222 Y N 0.508 120.858 120.300 0.084 0.000 2.544 222 Y HA 0.687 5.237 4.550 -0.000 0.000 0.342 222 Y C -0.858 175.138 175.900 0.160 0.000 1.062 222 Y CA -1.104 57.053 58.100 0.095 0.000 1.023 222 Y CB 2.032 40.534 38.460 0.070 0.000 1.308 222 Y HN 0.484 nan 8.280 nan 0.000 0.457 223 S N 6.148 121.453 115.700 -0.657 0.000 2.605 223 S HA 0.415 4.885 4.470 -0.000 0.000 0.308 223 S C 0.314 174.246 174.600 -1.113 0.000 1.113 223 S CA -0.645 57.191 58.200 -0.607 0.000 1.049 223 S CB 0.683 63.754 63.200 -0.214 0.000 1.001 223 S HN 0.845 nan 8.310 nan 0.000 0.480 224 I N 4.348 124.399 120.570 -0.865 0.000 2.928 224 I HA 0.264 4.434 4.170 -0.000 0.000 0.266 224 I C 0.910 176.864 176.117 -0.272 0.000 1.234 224 I CA 1.249 62.233 61.300 -0.527 0.000 1.483 224 I CB -0.285 37.565 38.000 -0.250 0.000 1.097 224 I HN 0.999 nan 8.210 nan 0.000 0.455 225 G N 0.084 108.736 108.800 -0.246 0.000 2.692 225 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 225 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 225 G C 0.485 175.339 174.900 -0.077 0.000 1.243 225 G CA -0.097 44.930 45.100 -0.122 0.000 0.782 225 G HN 0.290 nan 8.290 nan 0.000 0.625 226 T N -1.078 113.470 114.554 -0.010 0.000 3.051 226 T HA 0.032 4.382 4.350 -0.000 0.000 0.269 226 T C 2.247 177.021 174.700 0.123 0.000 1.127 226 T CA 2.148 64.289 62.100 0.067 0.000 1.107 226 T CB 0.031 68.957 68.868 0.096 0.000 0.898 226 T HN 1.276 nan 8.240 nan 0.000 0.517 227 L N 0.978 122.231 121.223 0.050 0.000 2.253 227 L HA 0.534 4.874 4.340 -0.000 0.000 0.205 227 L C 2.572 179.453 176.870 0.018 0.000 1.078 227 L CA 1.411 56.284 54.840 0.054 0.000 0.805 227 L CB -0.877 41.184 42.059 0.004 0.000 0.963 227 L HN 0.290 nan 8.230 nan 0.000 0.459 228 G N -0.141 108.640 108.800 -0.032 0.000 2.448 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 228 G C 1.506 176.332 174.900 -0.123 0.000 1.127 228 G CA 0.964 46.029 45.100 -0.059 0.000 0.766 228 G HN 0.383 nan 8.290 nan 0.000 0.552 229 I N -0.135 120.305 120.570 -0.216 0.000 2.761 229 I HA 0.110 4.279 4.170 -0.000 0.000 0.261 229 I C 2.189 177.975 176.117 -0.551 0.000 1.198 229 I CA 0.655 61.721 61.300 -0.391 0.000 1.482 229 I CB -0.140 37.571 38.000 -0.482 0.000 1.100 229 I HN 0.230 nan 8.210 nan 0.000 0.445 230 H N -0.789 118.128 119.070 -0.255 0.000 2.415 230 H HA 0.120 4.676 4.556 -0.000 0.000 0.297 230 H C 2.298 177.530 175.328 -0.160 0.000 1.048 230 H CA 1.004 56.911 56.048 -0.234 0.000 1.365 230 H CB -0.001 29.641 29.762 -0.201 0.000 1.421 230 H HN 0.097 nan 8.280 nan 0.000 0.533 231 R N 0.063 120.541 120.500 -0.036 0.000 2.081 231 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 231 R C 1.984 178.245 176.300 -0.065 0.000 1.131 231 R CA 1.077 57.151 56.100 -0.044 0.000 0.960 231 R CB -0.280 30.001 30.300 -0.031 0.000 0.856 231 R HN 0.193 nan 8.270 nan 0.000 0.436 232 L N -0.288 120.880 121.223 -0.092 0.000 2.072 232 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 232 L C 2.102 178.917 176.870 -0.092 0.000 1.079 232 L CA 2.035 56.827 54.840 -0.079 0.000 0.752 232 L CB -0.839 41.168 42.059 -0.086 0.000 0.906 232 L HN 0.218 nan 8.230 nan 0.000 0.436 233 G N -0.464 108.256 108.800 -0.134 0.000 2.442 233 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 233 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 233 G C 1.645 176.487 174.900 -0.097 0.000 1.141 233 G CA 1.039 46.070 45.100 -0.116 0.000 0.763 233 G HN 0.387 nan 8.290 nan 0.000 0.554 234 L N -0.075 121.094 121.223 -0.091 0.000 2.005 234 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 234 L C 2.885 179.663 176.870 -0.153 0.000 1.072 234 L CA 0.822 55.602 54.840 -0.099 0.000 0.744 234 L CB -0.229 41.796 42.059 -0.057 0.000 0.895 234 L HN 0.193 nan 8.230 nan 0.000 0.433 235 L N -0.609 120.535 121.223 -0.132 0.000 2.201 235 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 235 L C 2.439 179.162 176.870 -0.244 0.000 1.105 235 L CA 0.891 55.624 54.840 -0.178 0.000 0.775 235 L CB -0.394 41.598 42.059 -0.111 0.000 0.913 235 L HN 0.361 nan 8.230 nan 0.000 0.440 236 L N -1.138 119.988 121.223 -0.163 0.000 2.044 236 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 236 L C 2.750 179.465 176.870 -0.258 0.000 1.075 236 L CA 0.889 55.646 54.840 -0.139 0.000 0.747 236 L CB -0.455 41.607 42.059 0.004 0.000 0.903 236 L HN 0.147 nan 8.230 nan 0.000 0.435 237 S N 0.218 115.793 115.700 -0.209 0.000 2.365 237 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 237 S C 1.851 176.269 174.600 -0.302 0.000 1.037 237 S CA 1.522 59.586 58.200 -0.228 0.000 1.060 237 S CB -0.345 62.769 63.200 -0.143 0.000 0.974 237 S HN 0.152 nan 8.310 nan 0.000 0.427 238 L N 1.458 122.471 121.223 -0.350 0.000 2.141 238 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 238 L C 2.431 179.148 176.870 -0.254 0.000 1.094 238 L CA 1.302 55.882 54.840 -0.434 0.000 0.763 238 L CB -0.995 40.526 42.059 -0.896 0.000 0.908 238 L HN 0.180 nan 8.230 nan 0.000 0.437 239 S N -0.713 114.728 115.700 -0.430 0.000 2.402 239 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 239 S C 2.183 176.550 174.600 -0.389 0.000 1.021 239 S CA 0.926 58.778 58.200 -0.580 0.000 0.974 239 S CB -0.263 61.987 63.200 -1.583 0.000 0.800 239 S HN 0.504 nan 8.310 nan 0.000 0.484 240 A N 1.122 123.664 122.820 -0.463 0.000 1.858 240 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 240 A C 2.294 179.772 177.584 -0.176 0.000 1.190 240 A CA 1.547 53.314 52.037 -0.449 0.000 0.617 240 A CB -0.978 17.218 19.000 -1.340 0.000 0.827 240 A HN 0.337 nan 8.150 nan 0.000 0.443 241 V N -1.146 118.691 119.914 -0.127 0.000 2.515 241 V HA -0.201 3.918 4.120 -0.000 0.000 0.250 241 V C 2.224 178.436 176.094 0.195 0.000 1.058 241 V CA 1.930 64.303 62.300 0.122 0.000 1.064 241 V CB -0.890 31.015 31.823 0.137 0.000 0.675 241 V HN 0.616 nan 8.190 nan 0.000 0.461 242 F N 0.320 120.322 119.950 0.087 0.000 2.084 242 F HA -0.164 4.362 4.527 -0.000 0.000 0.296 242 F C 2.001 177.752 175.800 -0.081 0.000 1.111 242 F CA 1.783 59.787 58.000 0.008 0.000 1.224 242 F CB -0.391 38.588 39.000 -0.035 0.000 0.991 242 F HN 0.147 nan 8.300 nan 0.000 0.471 243 F N -0.081 119.948 119.950 0.131 0.000 2.293 243 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 243 F C 2.909 178.718 175.800 0.016 0.000 1.086 243 F CA 1.416 59.458 58.000 0.070 0.000 1.375 243 F CB -0.967 38.178 39.000 0.243 0.000 1.045 243 F HN 0.111 nan 8.300 nan 0.000 0.516 244 S N 0.055 115.908 115.700 0.255 0.000 2.345 244 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 244 S C 2.330 177.015 174.600 0.141 0.000 1.031 244 S CA 1.228 59.576 58.200 0.246 0.000 0.996 244 S CB -0.519 62.893 63.200 0.354 0.000 0.882 244 S HN 0.258 nan 8.310 nan 0.000 0.445 245 A N 0.968 123.815 122.820 0.044 0.000 1.969 245 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 245 A C 2.182 179.704 177.584 -0.103 0.000 1.169 245 A CA 1.355 53.386 52.037 -0.010 0.000 0.635 245 A CB -0.749 18.221 19.000 -0.051 0.000 0.810 245 A HN 0.591 nan 8.150 nan 0.000 0.445 246 L N 0.306 121.366 121.223 -0.271 0.000 2.056 246 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 246 L C 2.705 179.497 176.870 -0.129 0.000 1.078 246 L CA 2.248 56.896 54.840 -0.320 0.000 0.749 246 L CB -0.477 41.262 42.059 -0.533 0.000 0.901 246 L HN 0.646 nan 8.230 nan 0.000 0.433 247 C N -1.427 117.842 119.300 -0.052 0.000 2.432 247 C HA -0.049 4.411 4.460 -0.000 0.000 0.280 247 C C 2.447 177.458 174.990 0.036 0.000 1.353 247 C CA 0.131 59.107 59.018 -0.070 0.000 1.766 247 C CB -0.825 26.866 27.740 -0.082 0.000 1.924 247 C HN 0.561 nan 8.230 nan 0.000 0.509 248 M N 0.732 120.400 119.600 0.113 0.000 2.325 248 M HA 0.223 4.703 4.480 -0.000 0.000 0.265 248 M C 2.117 178.493 176.300 0.127 0.000 1.094 248 M CA 1.012 56.421 55.300 0.182 0.000 1.161 248 M CB -1.108 31.624 32.600 0.220 0.000 1.358 248 M HN 0.471 nan 8.290 nan 0.000 0.446 249 I N 0.099 120.714 120.570 0.075 0.000 3.001 249 I HA -0.191 3.979 4.170 -0.000 0.000 0.268 249 I C 1.803 177.940 176.117 0.033 0.000 1.267 249 I CA 0.492 61.831 61.300 0.064 0.000 1.472 249 I CB 0.145 38.173 38.000 0.046 0.000 1.089 249 I HN 0.069 nan 8.210 nan 0.000 0.468 250 I N 0.008 120.594 120.570 0.028 0.000 3.059 250 I HA -0.029 4.141 4.170 -0.000 0.000 0.270 250 I C 0.761 176.914 176.117 0.060 0.000 1.238 250 I CA 0.807 62.127 61.300 0.034 0.000 1.478 250 I CB 0.020 38.031 38.000 0.019 0.000 1.097 250 I HN -0.001 nan 8.210 nan 0.000 0.455 251 T N 0.052 114.656 114.554 0.084 0.000 2.875 251 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 251 T C 0.920 175.597 174.700 -0.039 0.000 0.995 251 T CA 0.044 62.150 62.100 0.010 0.000 1.060 251 T CB 1.245 70.156 68.868 0.072 0.000 0.967 251 T HN 0.385 nan 8.240 nan 0.000 0.476 252 G N 1.964 110.735 108.800 -0.049 0.000 2.189 252 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 252 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 252 G C 0.818 175.746 174.900 0.047 0.000 0.975 252 G CA 1.399 46.569 45.100 0.117 0.000 0.644 252 G HN 1.023 nan 8.290 nan 0.000 0.537 253 T N -3.540 110.926 114.554 -0.146 0.000 3.176 253 T HA 0.419 4.768 4.350 -0.000 0.000 0.259 253 T C 1.917 176.494 174.700 -0.205 0.000 0.978 253 T CA 0.958 63.036 62.100 -0.036 0.000 1.050 253 T CB 0.038 68.909 68.868 0.005 0.000 1.136 253 T HN 0.183 nan 8.240 nan 0.000 0.465 254 I N -0.414 119.985 120.570 -0.286 0.000 3.708 254 I HA 0.421 4.591 4.170 -0.000 0.000 0.302 254 I C 0.011 175.881 176.117 -0.412 0.000 1.255 254 I CA -0.078 61.089 61.300 -0.223 0.000 1.362 254 I CB 0.632 38.604 38.000 -0.046 0.000 1.100 254 I HN 0.428 nan 8.210 nan 0.000 0.434 255 W N -0.220 120.527 121.300 -0.922 0.000 3.042 255 W HA 0.207 4.867 4.660 -0.000 0.000 0.337 255 W C -1.114 174.853 176.519 -0.920 0.000 1.086 255 W CA -0.556 56.220 57.345 -0.949 0.000 1.236 255 W CB 1.724 30.554 29.460 -1.050 0.000 1.381 255 W HN -0.094 nan 8.180 nan 0.000 0.472 256 F N 0.986 120.548 119.950 -0.647 0.000 2.680 256 F HA 0.133 4.660 4.527 -0.000 0.000 0.290 256 F C 1.333 176.895 175.800 -0.397 0.000 1.114 256 F CA 0.058 57.872 58.000 -0.310 0.000 1.333 256 F CB -0.295 38.541 39.000 -0.274 0.000 1.091 256 F HN -0.035 nan 8.300 nan 0.000 0.606 257 D N 0.316 120.277 120.400 -0.730 0.000 2.425 257 D HA 0.068 4.708 4.640 -0.000 0.000 0.274 257 D C 0.358 176.693 176.300 0.058 0.000 1.242 257 D CA -0.084 53.688 54.000 -0.381 0.000 1.060 257 D CB 0.116 40.632 40.800 -0.473 0.000 1.112 257 D HN -0.053 nan 8.370 nan 0.000 0.561 258 Q N -0.091 119.834 119.800 0.208 0.000 2.271 258 Q HA -0.041 4.299 4.340 -0.000 0.000 0.273 258 Q C 0.765 177.182 176.000 0.695 0.000 1.051 258 Q CA 0.191 56.231 55.803 0.396 0.000 0.901 258 Q CB 0.331 29.228 28.738 0.265 0.000 1.174 258 Q HN 0.545 nan 8.270 nan 0.000 0.385 259 W N 2.170 123.857 121.300 0.645 0.000 2.421 259 W HA -0.150 4.510 4.660 -0.000 0.000 0.270 259 W C 1.926 178.689 176.519 0.406 0.000 1.233 259 W CA 0.418 58.002 57.345 0.399 0.000 1.226 259 W CB 0.256 29.795 29.460 0.132 0.000 1.121 259 W HN 0.512 nan 8.180 nan 0.000 0.579 260 V N 0.610 120.802 119.914 0.462 0.000 2.759 260 V HA -0.246 3.874 4.120 -0.000 0.000 0.256 260 V C 1.452 177.728 176.094 0.303 0.000 1.080 260 V CA 2.126 64.438 62.300 0.020 0.000 1.101 260 V CB -0.382 31.115 31.823 -0.543 0.000 0.698 260 V HN 0.047 nan 8.190 nan 0.000 0.477 261 D N -1.290 119.373 120.400 0.438 0.000 2.277 261 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 261 D C 1.572 178.204 176.300 0.553 0.000 0.962 261 D CA 0.940 55.201 54.000 0.435 0.000 0.865 261 D CB -0.220 40.832 40.800 0.421 0.000 0.939 261 D HN 0.756 nan 8.370 nan 0.000 0.510 262 W N 0.630 122.167 121.300 0.395 0.000 2.342 262 W HA -0.192 4.468 4.660 -0.000 0.000 0.297 262 W C 1.231 177.818 176.519 0.114 0.000 1.213 262 W CA 1.023 58.396 57.345 0.047 0.000 1.251 262 W CB -0.539 28.592 29.460 -0.548 0.000 1.136 262 W HN -0.031 nan 8.180 nan 0.000 0.526 263 W N 0.371 121.759 121.300 0.146 0.000 2.937 263 W HA -0.051 4.609 4.660 -0.000 0.000 0.245 263 W C 2.128 178.551 176.519 -0.159 0.000 1.306 263 W CA 0.423 57.705 57.345 -0.106 0.000 1.470 263 W CB -0.678 28.830 29.460 0.080 0.000 1.132 263 W HN -0.158 nan 8.180 nan 0.000 0.675 264 Q N 0.331 120.214 119.800 0.138 0.000 2.500 264 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 264 Q C 1.986 178.004 176.000 0.029 0.000 0.974 264 Q CA 1.073 56.924 55.803 0.080 0.000 0.918 264 Q CB -0.985 27.826 28.738 0.122 0.000 0.980 264 Q HN 0.724 nan 8.270 nan 0.000 0.505 265 W N -1.246 119.995 121.300 -0.100 0.000 2.436 265 W HA -0.130 4.530 4.660 -0.000 0.000 0.284 265 W C 1.423 177.948 176.519 0.010 0.000 1.225 265 W CA 0.039 57.318 57.345 -0.109 0.000 1.271 265 W CB -1.100 28.199 29.460 -0.269 0.000 1.114 265 W HN 0.210 nan 8.180 nan 0.000 0.559 266 W N 2.097 122.768 121.300 -1.048 0.000 2.381 266 W HA -0.152 4.508 4.660 -0.000 0.000 0.301 266 W C 1.903 178.257 176.519 -0.275 0.000 1.205 266 W CA 1.864 58.645 57.345 -0.939 0.000 1.285 266 W CB -0.433 28.481 29.460 -0.910 0.000 1.133 266 W HN -0.247 nan 8.180 nan 0.000 0.521 267 V N 1.410 121.217 119.914 -0.178 0.000 2.346 267 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 267 V C 2.187 178.214 176.094 -0.112 0.000 1.037 267 V CA 1.545 63.733 62.300 -0.187 0.000 1.029 267 V CB -0.624 31.140 31.823 -0.098 0.000 0.663 267 V HN -0.098 nan 8.190 nan 0.000 0.454 268 K N 0.200 120.562 120.400 -0.063 0.000 2.574 268 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 268 K C 0.548 177.087 176.600 -0.102 0.000 1.035 268 K CA 0.014 56.274 56.287 -0.045 0.000 0.982 268 K CB -0.807 31.701 32.500 0.013 0.000 0.795 268 K HN 0.254 nan 8.250 nan 0.000 0.491 269 L N 3.706 124.812 121.223 -0.195 0.000 2.628 269 L HA -0.026 4.313 4.340 -0.000 0.000 0.274 269 L C -1.753 174.685 176.870 -0.719 0.000 1.209 269 L CA -1.008 53.554 54.840 -0.464 0.000 0.930 269 L CB -0.084 41.539 42.059 -0.727 0.000 1.183 269 L HN 0.041 nan 8.230 nan 0.000 0.492 270 P HA -0.189 nan 4.420 nan 0.000 0.279 270 P C 0.479 177.538 177.300 -0.401 0.000 1.278 270 P CA 0.899 63.843 63.100 -0.261 0.000 0.846 270 P CB -0.002 31.728 31.700 0.050 0.000 1.218 271 W N -2.357 118.857 121.300 -0.143 0.000 1.606 271 W HA -0.323 4.337 4.660 -0.000 0.000 0.303 271 W C 1.395 177.898 176.519 -0.027 0.000 1.830 271 W CA 2.072 59.333 57.345 -0.139 0.000 2.214 271 W CB -3.002 26.300 29.460 -0.263 0.000 0.948 271 W HN 0.480 nan 8.180 nan 0.000 0.452 272 W N 0.798 121.889 121.300 -0.348 0.000 3.197 272 W HA 0.704 5.364 4.660 -0.000 0.000 0.274 272 W C 1.944 178.293 176.519 -0.284 0.000 1.297 272 W CA 0.692 57.885 57.345 -0.253 0.000 1.662 272 W CB -1.872 27.412 29.460 -0.292 0.000 1.106 272 W HN 0.445 nan 8.180 nan 0.000 0.663 273 A N 1.782 124.644 122.820 0.069 0.000 1.978 273 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 273 A C 1.377 178.957 177.584 -0.007 0.000 1.170 273 A CA 1.905 53.945 52.037 0.006 0.000 0.636 273 A CB -0.880 18.078 19.000 -0.071 0.000 0.810 273 A HN 0.511 nan 8.150 nan 0.000 0.448 274 N N -1.168 117.539 118.700 0.011 0.000 2.235 274 N HA 0.325 5.065 4.740 -0.000 0.000 0.231 274 N C -0.722 174.799 175.510 0.017 0.000 1.177 274 N CA -0.228 52.828 53.050 0.009 0.000 0.874 274 N CB 0.697 39.191 38.487 0.011 0.000 1.097 274 N HN 0.389 nan 8.380 nan 0.000 0.518 275 I N 2.654 123.239 120.570 0.025 0.000 2.416 275 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 275 I C -1.667 174.452 176.117 0.004 0.000 1.051 275 I CA -1.719 59.596 61.300 0.026 0.000 1.375 275 I CB 0.339 38.366 38.000 0.045 0.000 1.407 275 I HN -0.071 nan 8.210 nan 0.000 0.516 276 P HA 0.408 nan 4.420 nan 0.000 0.274 276 P C 0.055 177.349 177.300 -0.010 0.000 1.237 276 P CA 0.242 63.339 63.100 -0.005 0.000 0.793 276 P CB 1.363 33.063 31.700 0.000 0.000 0.977 277 G N -0.741 108.049 108.800 -0.016 0.000 2.373 277 G HA2 0.393 4.353 3.960 -0.000 0.000 0.634 277 G HA3 0.393 4.353 3.960 -0.000 0.000 0.634 277 G C 0.036 174.916 174.900 -0.034 0.000 1.267 277 G CA 0.066 45.154 45.100 -0.020 0.000 1.008 277 G HN 0.971 nan 8.290 nan 0.000 0.497 278 G N -1.172 107.606 108.800 -0.036 0.000 2.565 278 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.295 278 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.295 278 G C 0.932 175.808 174.900 -0.040 0.000 1.165 278 G CA 1.584 46.655 45.100 -0.049 0.000 0.977 278 G HN 1.721 nan 8.290 nan 0.000 0.546 279 I N 0.363 120.904 120.570 -0.048 0.000 4.193 279 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 279 I C 1.235 177.331 176.117 -0.034 0.000 1.175 279 I CA 0.485 61.764 61.300 -0.034 0.000 1.320 279 I CB -0.589 37.392 38.000 -0.031 0.000 1.523 279 I HN 0.438 nan 8.210 nan 0.000 0.450 280 N N 2.041 120.711 118.700 -0.050 0.000 2.378 280 N HA 0.251 4.991 4.740 -0.000 0.000 0.243 280 N C 0.496 175.978 175.510 -0.047 0.000 1.137 280 N CA 0.171 53.194 53.050 -0.045 0.000 0.862 280 N CB 1.418 39.870 38.487 -0.058 0.000 1.116 280 N HN 0.297 nan 8.380 nan 0.000 0.499 281 G N 0.000 108.776 108.800 -0.040 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925