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 2v4e_1_C DATA FIRST_RESID 6 DATA SEQUENCE NVIKPFMRFK VHMEGSVNGH EFEIEGEGEG KPYEGTQTAK LQVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYTKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GTFIYHVKFI GVNFPSDGPV MQKKTLGWEP STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKGGGHYLC EFKSIYMAKK PVKLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTVVEQYE RTEARHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.539 175.510 0.048 0.000 1.280 6 N CA 0.000 53.079 53.050 0.048 0.000 0.885 6 N CB 0.000 38.524 38.487 0.062 0.000 1.341 7 V N 0.115 120.057 119.914 0.047 0.000 3.463 7 V HA 0.143 4.262 4.120 -0.001 0.000 0.257 7 V C -0.414 175.664 176.094 -0.026 0.000 1.801 7 V CA -0.158 62.153 62.300 0.018 0.000 0.940 7 V CB 0.355 32.209 31.823 0.053 0.000 0.923 7 V HN 0.068 nan 8.190 nan 0.000 0.378 8 I N 3.113 123.703 120.570 0.033 0.000 2.312 8 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 8 I C -0.073 176.151 176.117 0.179 0.000 1.008 8 I CA -0.173 61.142 61.300 0.024 0.000 1.226 8 I CB 1.102 39.113 38.000 0.018 0.000 1.371 8 I HN 0.066 nan 8.210 nan 0.000 0.468 9 K N 7.240 127.705 120.400 0.109 0.000 2.139 9 K HA 0.441 4.760 4.320 -0.001 0.000 0.243 9 K C -1.869 174.882 176.600 0.253 0.000 0.983 9 K CA -2.136 54.239 56.287 0.148 0.000 0.890 9 K CB 0.676 33.218 32.500 0.070 0.000 1.090 9 K HN 0.067 nan 8.250 nan 0.000 0.445 10 P HA -0.092 nan 4.420 nan 0.000 0.221 10 P C -0.273 177.242 177.300 0.359 0.000 1.145 10 P CA 1.099 64.367 63.100 0.280 0.000 0.795 10 P CB 0.155 31.948 31.700 0.153 0.000 0.775 11 F N -0.117 119.918 119.950 0.142 0.000 2.539 11 F HA 0.575 5.102 4.527 -0.000 0.000 0.318 11 F C -1.039 174.834 175.800 0.122 0.000 1.135 11 F CA -1.021 57.068 58.000 0.149 0.000 0.915 11 F CB 1.164 40.226 39.000 0.102 0.000 1.176 11 F HN -0.366 nan 8.300 nan 0.000 0.440 12 M N 6.050 125.366 119.600 -0.473 0.000 2.378 12 M HA 0.457 4.936 4.480 -0.001 0.000 0.289 12 M C -0.853 175.263 176.300 -0.306 0.000 1.136 12 M CA -0.491 54.627 55.300 -0.304 0.000 0.917 12 M CB 2.900 35.424 32.600 -0.126 0.000 1.669 12 M HN 0.631 nan 8.290 nan 0.000 0.461 13 R N 1.621 121.979 120.500 -0.236 0.000 2.643 13 R HA 0.886 5.226 4.340 -0.001 0.000 0.272 13 R C -1.008 175.345 176.300 0.088 0.000 0.995 13 R CA -0.526 55.493 56.100 -0.136 0.000 1.032 13 R CB 1.748 31.957 30.300 -0.153 0.000 1.126 13 R HN 0.619 nan 8.270 nan 0.000 0.505 14 F N -1.709 118.234 119.950 -0.013 0.000 2.626 14 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 14 F C -1.235 174.495 175.800 -0.117 0.000 1.088 14 F CA -1.301 56.642 58.000 -0.096 0.000 0.949 14 F CB 1.525 40.389 39.000 -0.226 0.000 1.322 14 F HN 0.146 nan 8.300 nan 0.000 0.461 15 K N 1.740 122.191 120.400 0.084 0.000 2.259 15 K HA 0.762 5.082 4.320 -0.001 0.000 0.252 15 K C -1.751 174.981 176.600 0.219 0.000 0.936 15 K CA -1.238 55.105 56.287 0.094 0.000 0.810 15 K CB 2.675 35.196 32.500 0.034 0.000 1.143 15 K HN 0.660 nan 8.250 nan 0.000 0.427 16 V N 2.711 122.819 119.914 0.324 0.000 2.709 16 V HA 0.385 4.505 4.120 -0.001 0.000 0.308 16 V C -1.845 174.480 176.094 0.385 0.000 1.062 16 V CA -0.522 62.039 62.300 0.435 0.000 0.901 16 V CB 1.654 33.888 31.823 0.684 0.000 1.003 16 V HN 0.875 nan 8.190 nan 0.000 0.425 17 H N 6.187 125.414 119.070 0.261 0.000 2.589 17 H HA 0.665 5.221 4.556 -0.001 0.000 0.335 17 H C -0.684 174.813 175.328 0.283 0.000 1.019 17 H CA -0.422 55.787 56.048 0.269 0.000 1.213 17 H CB 1.579 31.509 29.762 0.279 0.000 1.472 17 H HN 0.812 nan 8.280 nan 0.000 0.508 18 M N 4.314 123.892 119.600 -0.036 0.000 2.383 18 M HA 0.420 4.900 4.480 -0.001 0.000 0.325 18 M C -1.366 174.824 176.300 -0.183 0.000 1.092 18 M CA -0.510 54.790 55.300 -0.001 0.000 0.961 18 M CB 1.499 34.196 32.600 0.162 0.000 1.672 18 M HN 0.707 nan 8.290 nan 0.000 0.438 19 E N 2.746 122.875 120.200 -0.118 0.000 2.165 19 E HA 0.671 5.021 4.350 -0.001 0.000 0.266 19 E C -0.658 175.778 176.600 -0.273 0.000 0.889 19 E CA -0.584 55.713 56.400 -0.172 0.000 0.756 19 E CB 2.192 31.861 29.700 -0.051 0.000 1.131 19 E HN 0.876 nan 8.360 nan 0.000 0.411 20 G N 0.752 109.135 108.800 -0.694 0.000 2.733 20 G HA2 0.579 4.539 3.960 -0.001 0.000 0.288 20 G HA3 0.579 4.539 3.960 -0.001 0.000 0.288 20 G C -1.261 173.116 174.900 -0.872 0.000 1.373 20 G CA -0.570 44.040 45.100 -0.817 0.000 0.895 20 G HN 0.326 nan 8.290 nan 0.000 0.479 21 S N -1.208 114.372 115.700 -0.200 0.000 2.546 21 S HA 0.656 5.126 4.470 -0.001 0.000 0.272 21 S C -1.385 173.385 174.600 0.283 0.000 1.140 21 S CA -0.478 57.771 58.200 0.081 0.000 0.920 21 S CB 1.755 64.975 63.200 0.035 0.000 1.083 21 S HN 0.767 nan 8.310 nan 0.000 0.476 22 V N 4.806 124.874 119.914 0.258 0.000 2.588 22 V HA 0.492 4.612 4.120 -0.001 0.000 0.304 22 V C -0.377 175.767 176.094 0.084 0.000 1.042 22 V CA -0.857 61.450 62.300 0.011 0.000 0.877 22 V CB 1.545 32.962 31.823 -0.677 0.000 0.996 22 V HN 1.049 nan 8.190 nan 0.000 0.425 23 N N 3.929 122.702 118.700 0.121 0.000 2.699 23 N HA -0.220 4.519 4.740 -0.001 0.000 0.256 23 N C 1.163 176.754 175.510 0.134 0.000 0.993 23 N CA 1.791 54.917 53.050 0.128 0.000 0.759 23 N CB -0.925 37.638 38.487 0.127 0.000 0.906 23 N HN 1.472 nan 8.380 nan 0.000 0.541 24 G N -1.388 107.486 108.800 0.123 0.000 2.267 24 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.257 24 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.257 24 G C -0.129 174.863 174.900 0.153 0.000 0.998 24 G CA 0.564 45.730 45.100 0.110 0.000 0.620 24 G HN 0.800 nan 8.290 nan 0.000 0.529 25 H N 2.342 121.489 119.070 0.129 0.000 2.705 25 H HA 0.554 5.109 4.556 -0.001 0.000 0.291 25 H C 0.159 175.644 175.328 0.261 0.000 1.085 25 H CA -0.005 56.154 56.048 0.186 0.000 1.357 25 H CB 0.386 30.280 29.762 0.222 0.000 1.419 25 H HN 0.554 nan 8.280 nan 0.000 0.462 26 E N 4.345 124.633 120.200 0.146 0.000 2.349 26 E HA 0.334 4.684 4.350 -0.001 0.000 0.262 26 E C -0.657 176.173 176.600 0.383 0.000 1.088 26 E CA -0.508 55.987 56.400 0.160 0.000 0.899 26 E CB 1.289 30.986 29.700 -0.004 0.000 1.044 26 E HN 0.513 nan 8.360 nan 0.000 0.420 27 F N -1.740 118.337 119.950 0.211 0.000 2.719 27 F HA 0.508 5.035 4.527 -0.001 0.000 0.309 27 F C -1.026 174.854 175.800 0.134 0.000 1.138 27 F CA -1.054 57.073 58.000 0.211 0.000 0.943 27 F CB 1.180 40.358 39.000 0.297 0.000 1.304 27 F HN 0.222 nan 8.300 nan 0.000 0.445 28 E N 1.920 122.293 120.200 0.288 0.000 2.256 28 E HA 0.773 5.122 4.350 -0.001 0.000 0.267 28 E C -1.362 175.393 176.600 0.259 0.000 0.892 28 E CA -1.003 55.491 56.400 0.156 0.000 0.775 28 E CB 3.190 32.933 29.700 0.072 0.000 1.207 28 E HN 0.617 nan 8.360 nan 0.000 0.420 29 I N 1.665 122.344 120.570 0.180 0.000 2.619 29 I HA 0.322 4.492 4.170 -0.001 0.000 0.292 29 I C -0.885 175.319 176.117 0.146 0.000 1.100 29 I CA -0.743 60.705 61.300 0.246 0.000 1.043 29 I CB 2.339 40.606 38.000 0.444 0.000 1.239 29 I HN 0.398 nan 8.210 nan 0.000 0.420 30 E N 2.474 122.763 120.200 0.148 0.000 2.238 30 E HA 0.828 5.178 4.350 -0.001 0.000 0.267 30 E C -0.630 176.033 176.600 0.105 0.000 0.887 30 E CA -0.395 56.097 56.400 0.152 0.000 0.769 30 E CB 2.324 32.114 29.700 0.150 0.000 1.187 30 E HN 0.776 nan 8.360 nan 0.000 0.416 31 G N 1.846 110.719 108.800 0.121 0.000 2.645 31 G HA2 0.638 4.598 3.960 -0.001 0.000 0.292 31 G HA3 0.638 4.598 3.960 -0.001 0.000 0.292 31 G C -1.471 173.451 174.900 0.037 0.000 1.415 31 G CA -0.801 44.329 45.100 0.050 0.000 0.785 31 G HN 0.519 nan 8.290 nan 0.000 0.483 32 E N -1.487 118.662 120.200 -0.085 0.000 2.433 32 E HA 0.793 5.142 4.350 -0.001 0.000 0.278 32 E C -0.209 176.065 176.600 -0.543 0.000 0.976 32 E CA -0.947 55.287 56.400 -0.277 0.000 0.793 32 E CB 2.286 31.878 29.700 -0.180 0.000 1.311 32 E HN 1.363 nan 8.360 nan 0.000 0.460 33 G N 0.257 108.439 108.800 -1.029 0.000 2.490 33 G HA2 0.553 4.512 3.960 -0.001 0.000 0.308 33 G HA3 0.553 4.512 3.960 -0.001 0.000 0.308 33 G C -1.699 172.709 174.900 -0.821 0.000 1.286 33 G CA -0.317 44.217 45.100 -0.944 0.000 0.825 33 G HN 0.819 nan 8.290 nan 0.000 0.479 34 E N -1.605 118.341 120.200 -0.424 0.000 2.411 34 E HA 0.604 4.954 4.350 -0.001 0.000 0.279 34 E C -0.168 176.323 176.600 -0.182 0.000 1.132 34 E CA -0.070 56.186 56.400 -0.241 0.000 0.876 34 E CB 0.994 30.518 29.700 -0.293 0.000 1.335 34 E HN 2.178 nan 8.360 nan 0.000 0.436 35 G N 0.358 109.078 108.800 -0.133 0.000 2.435 35 G HA2 0.371 4.330 3.960 -0.001 0.000 0.228 35 G HA3 0.371 4.330 3.960 -0.001 0.000 0.228 35 G C -1.577 173.511 174.900 0.314 0.000 1.198 35 G CA -0.750 44.398 45.100 0.080 0.000 0.948 35 G HN 0.332 nan 8.290 nan 0.000 0.487 36 K N 1.711 122.348 120.400 0.395 0.000 2.473 36 K HA 0.401 4.721 4.320 -0.001 0.000 0.246 36 K C -1.985 174.854 176.600 0.399 0.000 1.011 36 K CA -1.738 54.791 56.287 0.404 0.000 0.984 36 K CB 2.828 35.526 32.500 0.331 0.000 1.250 36 K HN 0.021 nan 8.250 nan 0.000 0.454 37 P HA -0.193 nan 4.420 nan 0.000 0.217 37 P C 0.230 177.450 177.300 -0.134 0.000 1.148 37 P CA 1.406 64.440 63.100 -0.110 0.000 0.834 37 P CB 0.107 31.563 31.700 -0.408 0.000 0.783 38 Y N -1.369 118.993 120.300 0.105 0.000 2.478 38 Y HA 0.123 4.672 4.550 -0.001 0.000 0.261 38 Y C 2.016 177.975 175.900 0.099 0.000 1.127 38 Y CA 0.460 58.614 58.100 0.091 0.000 1.288 38 Y CB -0.279 38.225 38.460 0.073 0.000 1.084 38 Y HN 0.028 nan 8.280 nan 0.000 0.530 39 E N -0.714 119.635 120.200 0.249 0.000 2.431 39 E HA 0.183 4.533 4.350 -0.001 0.000 0.200 39 E C 1.198 177.881 176.600 0.138 0.000 0.995 39 E CA 0.412 56.921 56.400 0.181 0.000 0.915 39 E CB 0.408 30.219 29.700 0.184 0.000 0.930 39 E HN 0.373 nan 8.360 nan 0.000 0.496 40 G N 2.522 111.407 108.800 0.142 0.000 2.256 40 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.272 40 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.272 40 G C 0.120 175.049 174.900 0.048 0.000 1.076 40 G CA 0.578 45.734 45.100 0.094 0.000 0.882 40 G HN 0.274 nan 8.290 nan 0.000 0.497 41 T N -2.752 111.839 114.554 0.062 0.000 2.900 41 T HA 0.823 5.173 4.350 -0.001 0.000 0.295 41 T C -0.647 173.979 174.700 -0.123 0.000 1.044 41 T CA 0.078 62.139 62.100 -0.066 0.000 0.995 41 T CB 2.672 71.594 68.868 0.091 0.000 1.072 41 T HN 1.490 nan 8.240 nan 0.000 0.473 42 Q N 0.122 119.714 119.800 -0.347 0.000 2.633 42 Q HA 0.700 5.040 4.340 -0.001 0.000 0.289 42 Q C -1.587 174.282 176.000 -0.219 0.000 0.940 42 Q CA -1.212 54.417 55.803 -0.289 0.000 0.785 42 Q CB 1.584 30.024 28.738 -0.496 0.000 1.467 42 Q HN 0.844 nan 8.270 nan 0.000 0.401 43 T N -1.772 112.757 114.554 -0.042 0.000 2.883 43 T HA 0.976 5.325 4.350 -0.001 0.000 0.296 43 T C -0.811 173.914 174.700 0.043 0.000 1.117 43 T CA -0.341 61.802 62.100 0.072 0.000 1.006 43 T CB 1.882 70.831 68.868 0.135 0.000 1.191 43 T HN 1.213 nan 8.240 nan 0.000 0.508 44 A N 0.908 123.771 122.820 0.072 0.000 2.605 44 A HA 0.763 5.083 4.320 -0.001 0.000 0.294 44 A C -1.439 176.149 177.584 0.006 0.000 1.062 44 A CA -1.007 51.033 52.037 0.006 0.000 0.682 44 A CB 1.624 20.731 19.000 0.179 0.000 1.278 44 A HN 0.930 nan 8.150 nan 0.000 0.410 45 K N 1.663 122.028 120.400 -0.058 0.000 2.323 45 K HA 0.637 4.957 4.320 -0.001 0.000 0.259 45 K C -1.515 175.035 176.600 -0.085 0.000 0.947 45 K CA -0.643 55.605 56.287 -0.065 0.000 0.819 45 K CB 0.857 33.316 32.500 -0.068 0.000 1.109 45 K HN 0.527 nan 8.250 nan 0.000 0.429 46 L N 3.524 124.678 121.223 -0.115 0.000 2.346 46 L HA 0.439 4.778 4.340 -0.001 0.000 0.274 46 L C -0.491 176.325 176.870 -0.090 0.000 1.007 46 L CA -0.557 54.206 54.840 -0.129 0.000 0.818 46 L CB 1.367 43.303 42.059 -0.206 0.000 1.284 46 L HN 0.729 nan 8.230 nan 0.000 0.424 47 Q N 1.717 121.511 119.800 -0.010 0.000 2.304 47 Q HA 0.516 4.855 4.340 -0.001 0.000 0.270 47 Q C -1.681 174.376 176.000 0.095 0.000 1.035 47 Q CA -0.500 55.310 55.803 0.011 0.000 0.781 47 Q CB 2.165 30.908 28.738 0.007 0.000 1.261 47 Q HN 0.374 nan 8.270 nan 0.000 0.444 48 V N 4.932 124.909 119.914 0.105 0.000 2.387 48 V HA 0.137 4.256 4.120 -0.001 0.000 0.260 48 V C 1.131 177.305 176.094 0.133 0.000 1.054 48 V CA 0.725 63.126 62.300 0.168 0.000 0.967 48 V CB 0.294 32.214 31.823 0.162 0.000 1.036 48 V HN 1.102 nan 8.190 nan 0.000 0.481 49 T N 2.053 116.696 114.554 0.148 0.000 3.009 49 T HA 0.161 4.510 4.350 -0.001 0.000 0.258 49 T C 0.685 175.464 174.700 0.131 0.000 1.063 49 T CA 0.450 62.625 62.100 0.124 0.000 1.139 49 T CB 0.337 69.281 68.868 0.126 0.000 0.890 49 T HN 0.467 nan 8.240 nan 0.000 0.471 50 K N -0.098 120.403 120.400 0.169 0.000 2.426 50 K HA 0.529 4.849 4.320 -0.001 0.000 0.251 50 K C 0.378 177.127 176.600 0.249 0.000 0.941 50 K CA -0.430 55.960 56.287 0.170 0.000 0.808 50 K CB 1.931 34.518 32.500 0.145 0.000 1.265 50 K HN 0.205 nan 8.250 nan 0.000 0.432 51 G N 0.863 109.802 108.800 0.230 0.000 2.179 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 51 G C 0.298 175.411 174.900 0.354 0.000 1.010 51 G CA 0.215 45.525 45.100 0.351 0.000 0.736 51 G HN 0.798 nan 8.290 nan 0.000 0.513 52 G N -0.087 108.834 108.800 0.201 0.000 2.477 52 G HA2 0.736 4.696 3.960 -0.001 0.000 0.304 52 G HA3 0.736 4.696 3.960 -0.001 0.000 0.304 52 G C -1.104 173.848 174.900 0.086 0.000 1.175 52 G CA -0.488 44.675 45.100 0.105 0.000 0.907 52 G HN 0.327 nan 8.290 nan 0.000 0.509 53 P HA 0.185 nan 4.420 nan 0.000 0.272 53 P C -0.247 176.989 177.300 -0.107 0.000 1.223 53 P CA -0.305 62.778 63.100 -0.028 0.000 0.784 53 P CB 1.059 32.741 31.700 -0.030 0.000 0.923 54 L N 3.947 125.021 121.223 -0.248 0.000 2.367 54 L HA 0.152 4.491 4.340 -0.001 0.000 0.275 54 L C -1.093 175.465 176.870 -0.520 0.000 1.129 54 L CA -1.428 53.079 54.840 -0.556 0.000 0.839 54 L CB 0.708 42.180 42.059 -0.979 0.000 1.133 54 L HN 0.326 nan 8.230 nan 0.000 0.453 55 P HA 0.061 nan 4.420 nan 0.000 0.256 55 P C -0.681 176.543 177.300 -0.128 0.000 1.384 55 P CA 0.278 63.244 63.100 -0.223 0.000 0.879 55 P CB -0.164 31.452 31.700 -0.140 0.000 1.403 56 F N -2.437 117.348 119.950 -0.275 0.000 2.664 56 F HA 0.806 5.333 4.527 -0.000 0.000 0.317 56 F C -0.651 174.973 175.800 -0.293 0.000 1.108 56 F CA -2.301 55.526 58.000 -0.288 0.000 0.957 56 F CB 0.439 39.236 39.000 -0.338 0.000 1.365 56 F HN -0.217 nan 8.300 nan 0.000 0.475 57 A N 2.719 125.491 122.820 -0.079 0.000 2.522 57 A HA 0.013 4.333 4.320 -0.001 0.000 0.256 57 A C 0.791 178.297 177.584 -0.130 0.000 1.086 57 A CA -0.132 51.800 52.037 -0.175 0.000 0.763 57 A CB -0.453 18.466 19.000 -0.136 0.000 1.024 57 A HN 1.071 nan 8.150 nan 0.000 0.502 58 W N 3.078 124.111 121.300 -0.444 0.000 2.350 58 W HA -0.179 4.481 4.660 -0.000 0.000 0.289 58 W C 0.481 176.997 176.519 -0.004 0.000 1.215 58 W CA 2.026 59.195 57.345 -0.292 0.000 1.236 58 W CB -0.141 29.088 29.460 -0.384 0.000 1.130 58 W HN 0.839 nan 8.180 nan 0.000 0.541 59 D N 1.282 121.710 120.400 0.047 0.000 2.203 59 D HA -0.255 4.385 4.640 -0.001 0.000 0.199 59 D C 2.038 178.524 176.300 0.311 0.000 0.997 59 D CA 2.334 56.416 54.000 0.138 0.000 0.863 59 D CB -0.644 40.093 40.800 -0.105 0.000 0.928 59 D HN 0.512 nan 8.370 nan 0.000 0.458 60 I N -2.118 118.585 120.570 0.221 0.000 2.756 60 I HA -0.113 4.057 4.170 -0.001 0.000 0.262 60 I C 1.731 178.004 176.117 0.261 0.000 1.225 60 I CA 0.869 62.436 61.300 0.446 0.000 1.472 60 I CB -0.187 38.011 38.000 0.329 0.000 1.094 60 I HN -0.097 nan 8.210 nan 0.000 0.454 61 L N 0.939 122.084 121.223 -0.130 0.000 2.463 61 L HA 0.057 4.397 4.340 -0.001 0.000 0.219 61 L C 2.792 179.478 176.870 -0.306 0.000 1.088 61 L CA 0.778 55.345 54.840 -0.454 0.000 0.849 61 L CB -0.289 41.301 42.059 -0.782 0.000 1.012 61 L HN 0.344 nan 8.230 nan 0.000 0.468 62 S N 0.606 116.299 115.700 -0.012 0.000 2.383 62 S HA -0.061 4.409 4.470 -0.001 0.000 0.229 62 S C -0.810 173.969 174.600 0.298 0.000 1.030 62 S CA 0.816 59.232 58.200 0.359 0.000 1.002 62 S CB -1.697 61.837 63.200 0.556 0.000 0.829 62 S HN 0.224 nan 8.310 nan 0.000 0.467 63 P HA 0.167 nan 4.420 nan 0.000 0.249 63 P C 0.513 177.843 177.300 0.049 0.000 1.241 63 P CA 0.416 63.556 63.100 0.066 0.000 0.781 63 P CB 0.019 31.719 31.700 0.000 0.000 1.088 64 Q N -1.684 118.085 119.800 -0.053 0.000 2.282 64 Q HA 0.205 4.545 4.340 -0.001 0.000 0.206 64 Q C 0.341 176.267 176.000 -0.124 0.000 0.878 64 Q CA 0.234 56.029 55.803 -0.014 0.000 0.944 64 Q CB -0.043 28.609 28.738 -0.144 0.000 1.100 64 Q HN 0.264 nan 8.270 nan 0.000 0.509 70 K N 0.771 121.153 120.400 -0.030 0.000 2.487 70 K HA 0.169 4.489 4.320 -0.001 0.000 0.192 70 K C 1.766 178.338 176.600 -0.047 0.000 1.027 70 K CA 0.412 56.655 56.287 -0.074 0.000 1.054 70 K CB -0.152 32.212 32.500 -0.228 0.000 0.824 70 K HN 0.460 nan 8.250 nan 0.000 0.510 71 V N 0.710 120.626 119.914 0.002 0.000 2.594 71 V HA -0.204 3.916 4.120 -0.001 0.000 0.253 71 V C 0.337 176.288 176.094 -0.239 0.000 1.069 71 V CA 1.337 63.543 62.300 -0.156 0.000 1.082 71 V CB -0.392 31.194 31.823 -0.396 0.000 0.680 71 V HN 0.211 nan 8.190 nan 0.000 0.469 72 Y N 1.163 121.390 120.300 -0.121 0.000 2.735 72 Y HA 0.402 4.952 4.550 -0.001 0.000 0.354 72 Y C 0.627 176.487 175.900 -0.067 0.000 1.288 72 Y CA 0.277 58.331 58.100 -0.077 0.000 1.836 72 Y CB 0.136 38.577 38.460 -0.031 0.000 1.920 72 Y HN 0.156 nan 8.280 nan 0.000 0.438 73 T N 0.552 115.134 114.554 0.047 0.000 2.881 73 T HA 0.256 4.606 4.350 -0.001 0.000 0.291 73 T C -0.815 173.915 174.700 0.050 0.000 0.990 73 T CA -1.116 60.997 62.100 0.020 0.000 0.976 73 T CB 0.862 69.699 68.868 -0.051 0.000 0.970 73 T HN 0.413 nan 8.240 nan 0.000 0.438 74 K N 3.715 124.123 120.400 0.014 0.000 2.430 74 K HA 0.105 4.425 4.320 -0.001 0.000 0.280 74 K C -0.763 175.798 176.600 -0.065 0.000 1.063 74 K CA 0.198 56.507 56.287 0.037 0.000 1.071 74 K CB -0.010 32.514 32.500 0.039 0.000 0.899 74 K HN 0.685 nan 8.250 nan 0.000 0.473 75 H N 3.980 123.042 119.070 -0.013 0.000 2.469 75 H HA 0.341 4.896 4.556 -0.001 0.000 0.342 75 H C -2.006 173.309 175.328 -0.023 0.000 1.115 75 H CA -1.582 54.436 56.048 -0.051 0.000 1.204 75 H CB 1.263 30.976 29.762 -0.083 0.000 1.492 75 H HN 0.578 nan 8.280 nan 0.000 0.499 76 P HA 0.136 nan 4.420 nan 0.000 0.276 76 P C 0.162 177.492 177.300 0.051 0.000 1.244 76 P CA -0.467 62.657 63.100 0.040 0.000 0.801 76 P CB 1.288 32.991 31.700 0.006 0.000 1.006 77 A N 1.962 124.815 122.820 0.054 0.000 2.070 77 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 77 A C 1.590 179.194 177.584 0.033 0.000 1.159 77 A CA 1.793 53.858 52.037 0.046 0.000 0.656 77 A CB -1.012 18.015 19.000 0.045 0.000 0.800 77 A HN 0.707 nan 8.150 nan 0.000 0.453 78 D N -0.503 119.923 120.400 0.044 0.000 2.347 78 D HA 0.011 4.650 4.640 -0.001 0.000 0.213 78 D C 0.482 176.792 176.300 0.017 0.000 0.985 78 D CA 0.197 54.233 54.000 0.060 0.000 0.879 78 D CB -0.221 40.660 40.800 0.135 0.000 0.919 78 D HN 0.461 nan 8.370 nan 0.000 0.526 79 I N 2.135 122.670 120.570 -0.059 0.000 2.307 79 I HA 0.211 4.380 4.170 -0.001 0.000 0.287 79 I C -2.344 173.696 176.117 -0.129 0.000 1.054 79 I CA -2.164 59.034 61.300 -0.170 0.000 1.218 79 I CB 1.226 39.015 38.000 -0.352 0.000 1.398 79 I HN -0.389 nan 8.210 nan 0.000 0.475 80 P HA -0.118 nan 4.420 nan 0.000 0.260 80 P C -0.334 176.804 177.300 -0.271 0.000 1.172 80 P CA 0.207 63.223 63.100 -0.141 0.000 0.760 80 P CB 0.379 32.033 31.700 -0.076 0.000 0.773 81 D N 2.970 123.132 120.400 -0.397 0.000 2.517 81 D HA -0.016 4.624 4.640 -0.001 0.000 0.220 81 D C 0.924 177.024 176.300 -0.333 0.000 1.158 81 D CA -0.350 53.217 54.000 -0.721 0.000 0.992 81 D CB -0.221 40.129 40.800 -0.750 0.000 1.058 81 D HN 0.313 nan 8.370 nan 0.000 0.516 82 Y N 3.797 123.884 120.300 -0.354 0.000 2.114 82 Y HA -0.281 4.269 4.550 -0.001 0.000 0.282 82 Y C 1.878 177.601 175.900 -0.296 0.000 1.165 82 Y CA 1.891 59.834 58.100 -0.260 0.000 1.148 82 Y CB 0.264 38.583 38.460 -0.235 0.000 0.972 82 Y HN 0.237 nan 8.280 nan 0.000 0.504 83 K N -0.133 120.068 120.400 -0.331 0.000 2.025 83 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 83 K C 2.163 178.688 176.600 -0.125 0.000 1.049 83 K CA 1.605 57.578 56.287 -0.523 0.000 0.933 83 K CB -0.154 31.924 32.500 -0.705 0.000 0.714 83 K HN 0.249 nan 8.250 nan 0.000 0.438 84 K N 0.916 121.262 120.400 -0.089 0.000 2.032 84 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 84 K C 2.060 178.734 176.600 0.124 0.000 1.048 84 K CA 1.253 57.573 56.287 0.055 0.000 0.927 84 K CB -0.216 32.203 32.500 -0.134 0.000 0.712 84 K HN 0.082 nan 8.250 nan 0.000 0.441 85 L N 1.325 122.521 121.223 -0.044 0.000 2.265 85 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 85 L C 2.487 179.310 176.870 -0.077 0.000 1.117 85 L CA 1.030 55.840 54.840 -0.050 0.000 0.782 85 L CB -0.519 41.476 42.059 -0.106 0.000 0.914 85 L HN 0.263 nan 8.230 nan 0.000 0.441 86 S N -0.664 114.933 115.700 -0.172 0.000 2.453 86 S HA -0.054 4.416 4.470 -0.001 0.000 0.231 86 S C 0.745 175.202 174.600 -0.239 0.000 1.005 86 S CA 0.033 58.060 58.200 -0.288 0.000 0.949 86 S CB -0.523 62.423 63.200 -0.423 0.000 0.774 86 S HN 0.133 nan 8.310 nan 0.000 0.510 87 F N 2.883 122.862 119.950 0.047 0.000 2.440 87 F HA 0.333 4.860 4.527 -0.000 0.000 0.323 87 F C -0.720 175.106 175.800 0.043 0.000 1.192 87 F CA -2.030 56.022 58.000 0.086 0.000 1.252 87 F CB 0.114 39.208 39.000 0.156 0.000 1.214 87 F HN -0.064 nan 8.300 nan 0.000 0.578 88 P HA -0.135 nan 4.420 nan 0.000 0.218 88 P C 0.896 178.345 177.300 0.249 0.000 1.149 88 P CA 1.441 64.719 63.100 0.297 0.000 0.817 88 P CB 0.181 31.973 31.700 0.153 0.000 0.785 89 E N 0.188 120.433 120.200 0.075 0.000 2.048 89 E HA 0.030 4.380 4.350 -0.001 0.000 0.202 89 E C 1.480 178.007 176.600 -0.121 0.000 1.021 89 E CA 1.864 58.260 56.400 -0.006 0.000 0.825 89 E CB -0.941 28.734 29.700 -0.042 0.000 0.756 89 E HN 0.401 nan 8.360 nan 0.000 0.454 90 G N -0.946 107.602 108.800 -0.419 0.000 2.428 90 G HA2 0.041 4.001 3.960 -0.001 0.000 0.202 90 G HA3 0.041 4.001 3.960 -0.001 0.000 0.202 90 G C -0.895 173.774 174.900 -0.385 0.000 1.247 90 G CA -0.543 44.009 45.100 -0.913 0.000 1.020 90 G HN 0.464 nan 8.290 nan 0.000 0.529 91 F N -1.225 118.478 119.950 -0.412 0.000 2.662 91 F HA 0.900 5.427 4.527 -0.001 0.000 0.312 91 F C -0.533 175.252 175.800 -0.025 0.000 1.113 91 F CA -1.476 56.419 58.000 -0.175 0.000 0.951 91 F CB 1.329 40.243 39.000 -0.143 0.000 1.344 91 F HN 0.607 nan 8.300 nan 0.000 0.462 92 K N 2.086 122.561 120.400 0.126 0.000 2.156 92 K HA 0.472 4.792 4.320 -0.001 0.000 0.250 92 K C -1.477 175.326 176.600 0.339 0.000 0.955 92 K CA -0.719 55.591 56.287 0.038 0.000 0.855 92 K CB 2.183 34.675 32.500 -0.013 0.000 1.101 92 K HN 0.845 nan 8.250 nan 0.000 0.434 93 W N 1.486 122.831 121.300 0.076 0.000 3.022 93 W HA 0.500 5.160 4.660 -0.001 0.000 0.335 93 W C -1.111 175.361 176.519 -0.077 0.000 1.133 93 W CA -0.636 56.737 57.345 0.046 0.000 1.219 93 W CB 0.985 30.551 29.460 0.177 0.000 1.409 93 W HN 0.529 nan 8.180 nan 0.000 0.507 94 E N 2.266 122.570 120.200 0.175 0.000 2.336 94 E HA 0.651 5.001 4.350 -0.001 0.000 0.267 94 E C -1.305 175.352 176.600 0.096 0.000 0.906 94 E CA -1.259 55.157 56.400 0.026 0.000 0.781 94 E CB 3.655 33.314 29.700 -0.068 0.000 1.261 94 E HN 0.459 nan 8.360 nan 0.000 0.436 95 R N 0.841 121.355 120.500 0.023 0.000 2.604 95 R HA 0.413 4.753 4.340 -0.001 0.000 0.270 95 R C -1.911 174.303 176.300 -0.144 0.000 1.052 95 R CA -0.494 55.579 56.100 -0.044 0.000 0.902 95 R CB 1.695 32.029 30.300 0.056 0.000 1.233 95 R HN 0.324 nan 8.270 nan 0.000 0.455 96 V N 4.523 124.327 119.914 -0.183 0.000 2.483 96 V HA 0.521 4.641 4.120 -0.001 0.000 0.295 96 V C -0.027 175.887 176.094 -0.301 0.000 1.035 96 V CA -0.658 61.520 62.300 -0.205 0.000 0.896 96 V CB 1.656 33.390 31.823 -0.150 0.000 0.986 96 V HN 0.738 nan 8.190 nan 0.000 0.447 97 M N 4.601 124.011 119.600 -0.316 0.000 2.181 97 M HA 0.481 4.960 4.480 -0.001 0.000 0.323 97 M C -0.693 175.465 176.300 -0.235 0.000 1.004 97 M CA -0.292 54.771 55.300 -0.396 0.000 0.941 97 M CB 1.459 33.794 32.600 -0.442 0.000 1.579 97 M HN 0.531 nan 8.290 nan 0.000 0.427 98 N N 3.674 122.227 118.700 -0.245 0.000 2.501 98 N HA 0.383 5.123 4.740 -0.001 0.000 0.245 98 N C -1.354 174.042 175.510 -0.190 0.000 0.974 98 N CA -0.127 52.840 53.050 -0.137 0.000 0.941 98 N CB 0.877 39.315 38.487 -0.081 0.000 1.122 98 N HN 0.412 nan 8.380 nan 0.000 0.507 99 F N 1.023 120.948 119.950 -0.041 0.000 2.389 99 F HA 0.093 4.619 4.527 -0.001 0.000 0.337 99 F C 2.164 177.946 175.800 -0.030 0.000 1.112 99 F CA -0.612 57.348 58.000 -0.067 0.000 1.192 99 F CB 1.023 40.035 39.000 0.021 0.000 1.185 99 F HN 0.472 nan 8.300 nan 0.000 0.552 100 E N 0.067 120.346 120.200 0.131 0.000 2.265 100 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 100 E C 0.508 177.221 176.600 0.189 0.000 0.996 100 E CA 1.481 57.964 56.400 0.138 0.000 0.832 100 E CB -0.369 29.411 29.700 0.135 0.000 0.756 100 E HN 0.692 nan 8.360 nan 0.000 0.491 101 D N -0.665 119.911 120.400 0.293 0.000 2.368 101 D HA 0.141 4.781 4.640 -0.001 0.000 0.218 101 D C 1.254 177.621 176.300 0.112 0.000 1.112 101 D CA 0.337 54.467 54.000 0.218 0.000 0.834 101 D CB 0.650 41.614 40.800 0.274 0.000 0.953 101 D HN 0.334 nan 8.370 nan 0.000 0.505 102 G N -0.420 108.427 108.800 0.078 0.000 2.259 102 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 102 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 102 G C 0.776 175.592 174.900 -0.142 0.000 1.001 102 G CA -0.126 44.962 45.100 -0.020 0.000 0.627 102 G HN 0.754 nan 8.290 nan 0.000 0.501 103 G N -0.062 108.569 108.800 -0.281 0.000 2.224 103 G HA2 0.504 4.463 3.960 -0.001 0.000 0.239 103 G HA3 0.504 4.463 3.960 -0.001 0.000 0.239 103 G C -0.158 174.550 174.900 -0.321 0.000 1.240 103 G CA 0.929 45.488 45.100 -0.903 0.000 0.896 103 G HN 1.238 nan 8.290 nan 0.000 0.496 104 V N 2.837 122.540 119.914 -0.352 0.000 2.686 104 V HA 0.456 4.576 4.120 -0.001 0.000 0.306 104 V C -0.234 175.804 176.094 -0.092 0.000 1.065 104 V CA -0.750 61.488 62.300 -0.102 0.000 0.894 104 V CB 1.996 33.748 31.823 -0.118 0.000 1.004 104 V HN 0.613 nan 8.190 nan 0.000 0.424 105 V N 3.239 123.111 119.914 -0.070 0.000 2.604 105 V HA 0.730 4.849 4.120 -0.001 0.000 0.305 105 V C 0.232 176.152 176.094 -0.290 0.000 1.043 105 V CA -0.401 61.747 62.300 -0.253 0.000 0.888 105 V CB 2.409 34.030 31.823 -0.335 0.000 0.995 105 V HN 1.050 nan 8.190 nan 0.000 0.429 106 T N 1.364 115.722 114.554 -0.328 0.000 2.918 106 T HA 0.883 5.232 4.350 -0.001 0.000 0.286 106 T C -0.786 173.725 174.700 -0.316 0.000 1.026 106 T CA -0.756 61.183 62.100 -0.268 0.000 1.031 106 T CB 1.917 70.674 68.868 -0.186 0.000 1.046 106 T HN 0.419 nan 8.240 nan 0.000 0.479 107 V N 0.809 120.592 119.914 -0.217 0.000 2.888 107 V HA 0.782 4.901 4.120 -0.001 0.000 0.309 107 V C -0.247 175.699 176.094 -0.245 0.000 1.114 107 V CA -0.777 61.412 62.300 -0.185 0.000 0.940 107 V CB 2.028 33.821 31.823 -0.050 0.000 1.021 107 V HN 1.199 nan 8.190 nan 0.000 0.426 108 T N 3.296 117.664 114.554 -0.310 0.000 2.916 108 T HA 0.576 4.926 4.350 -0.001 0.000 0.298 108 T C -1.465 172.939 174.700 -0.494 0.000 1.031 108 T CA -0.325 61.555 62.100 -0.366 0.000 0.993 108 T CB 1.756 70.493 68.868 -0.217 0.000 1.045 108 T HN 0.756 nan 8.240 nan 0.000 0.454 109 Q N 2.883 122.281 119.800 -0.670 0.000 2.379 109 Q HA 0.349 4.689 4.340 -0.001 0.000 0.278 109 Q C -2.072 173.633 176.000 -0.492 0.000 1.068 109 Q CA -0.599 54.743 55.803 -0.769 0.000 0.816 109 Q CB 2.518 30.221 28.738 -1.724 0.000 1.387 109 Q HN 0.803 nan 8.270 nan 0.000 0.413 110 D N 1.143 121.381 120.400 -0.270 0.000 2.502 110 D HA 0.421 5.061 4.640 -0.001 0.000 0.249 110 D C -1.386 174.855 176.300 -0.098 0.000 1.092 110 D CA -0.136 53.779 54.000 -0.142 0.000 0.839 110 D CB 1.758 42.570 40.800 0.020 0.000 1.264 110 D HN 0.335 nan 8.370 nan 0.000 0.511 111 S N 1.518 117.098 115.700 -0.200 0.000 2.596 111 S HA 0.519 4.989 4.470 -0.001 0.000 0.318 111 S C -0.480 174.162 174.600 0.070 0.000 1.097 111 S CA -0.633 57.530 58.200 -0.061 0.000 1.080 111 S CB 1.274 64.144 63.200 -0.549 0.000 0.991 111 S HN 0.541 nan 8.310 nan 0.000 0.471 112 S N 2.642 118.513 115.700 0.286 0.000 2.704 112 S HA 0.830 5.299 4.470 -0.001 0.000 0.296 112 S C -1.376 173.500 174.600 0.460 0.000 1.138 112 S CA -0.915 57.482 58.200 0.328 0.000 0.875 112 S CB 1.245 64.553 63.200 0.181 0.000 1.151 112 S HN 0.416 nan 8.310 nan 0.000 0.500 113 L N 1.065 122.514 121.223 0.376 0.000 2.325 113 L HA 0.624 4.964 4.340 -0.001 0.000 0.281 113 L C -0.865 176.059 176.870 0.090 0.000 1.004 113 L CA -0.176 54.788 54.840 0.207 0.000 0.823 113 L CB 1.386 43.568 42.059 0.205 0.000 1.236 113 L HN 0.939 nan 8.230 nan 0.000 0.415 114 Q N 3.658 123.468 119.800 0.018 0.000 2.294 114 Q HA 0.355 4.695 4.340 -0.001 0.000 0.264 114 Q C -1.175 174.809 176.000 -0.028 0.000 0.992 114 Q CA -0.447 55.363 55.803 0.011 0.000 0.747 114 Q CB 1.088 29.846 28.738 0.033 0.000 1.262 114 Q HN 0.686 nan 8.270 nan 0.000 0.452 115 D N 3.264 123.649 120.400 -0.026 0.000 2.697 115 D HA -0.204 4.436 4.640 -0.001 0.000 0.238 115 D C 0.686 176.942 176.300 -0.073 0.000 1.152 115 D CA 1.663 55.641 54.000 -0.036 0.000 0.666 115 D CB -1.066 39.721 40.800 -0.022 0.000 1.037 115 D HN 1.110 nan 8.370 nan 0.000 0.423 116 G N -0.457 108.277 108.800 -0.110 0.000 2.175 116 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.265 116 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.265 116 G C 0.442 175.172 174.900 -0.283 0.000 0.979 116 G CA 1.311 46.303 45.100 -0.180 0.000 0.663 116 G HN 1.037 nan 8.290 nan 0.000 0.533 117 T N -0.892 113.515 114.554 -0.245 0.000 2.863 117 T HA 0.671 5.020 4.350 -0.001 0.000 0.285 117 T C -0.120 174.436 174.700 -0.241 0.000 1.009 117 T CA -0.890 61.052 62.100 -0.262 0.000 0.989 117 T CB 0.866 69.661 68.868 -0.121 0.000 1.004 117 T HN 0.316 nan 8.240 nan 0.000 0.455 118 F N 4.079 123.977 119.950 -0.088 0.000 2.495 118 F HA 0.437 4.964 4.527 -0.001 0.000 0.365 118 F C 0.603 176.289 175.800 -0.190 0.000 1.090 118 F CA -1.125 56.794 58.000 -0.135 0.000 1.235 118 F CB 0.502 39.373 39.000 -0.215 0.000 1.119 118 F HN 0.350 nan 8.300 nan 0.000 0.562 119 I N 5.085 125.718 120.570 0.105 0.000 2.330 119 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 119 I C -0.815 175.361 176.117 0.099 0.000 1.001 119 I CA -1.095 60.208 61.300 0.004 0.000 1.193 119 I CB 0.563 38.569 38.000 0.011 0.000 1.345 119 I HN 0.329 nan 8.210 nan 0.000 0.461 120 Y N 4.920 125.194 120.300 -0.044 0.000 2.328 120 Y HA 0.434 4.983 4.550 -0.000 0.000 0.337 120 Y C 0.091 175.871 175.900 -0.199 0.000 0.966 120 Y CA -1.239 56.819 58.100 -0.069 0.000 1.136 120 Y CB 0.838 39.340 38.460 0.071 0.000 1.170 120 Y HN 0.471 nan 8.280 nan 0.000 0.470 121 H N 1.460 120.650 119.070 0.201 0.000 2.539 121 H HA 0.677 5.232 4.556 -0.001 0.000 0.332 121 H C -0.886 174.441 175.328 -0.003 0.000 1.031 121 H CA -0.833 55.296 56.048 0.135 0.000 1.206 121 H CB 1.432 31.241 29.762 0.078 0.000 1.446 121 H HN 0.343 nan 8.280 nan 0.000 0.496 122 V N 3.305 123.302 119.914 0.139 0.000 2.628 122 V HA 0.453 4.573 4.120 -0.001 0.000 0.306 122 V C -0.201 175.892 176.094 -0.002 0.000 1.045 122 V CA -0.986 61.292 62.300 -0.036 0.000 0.905 122 V CB 1.944 33.740 31.823 -0.045 0.000 0.997 122 V HN 0.701 nan 8.190 nan 0.000 0.436 123 K N 3.020 123.384 120.400 -0.059 0.000 2.422 123 K HA 0.682 5.001 4.320 -0.001 0.000 0.251 123 K C -1.853 174.761 176.600 0.025 0.000 0.933 123 K CA -0.565 55.708 56.287 -0.023 0.000 0.798 123 K CB 2.774 35.245 32.500 -0.048 0.000 1.238 123 K HN 0.604 nan 8.250 nan 0.000 0.428 124 F N 4.092 123.952 119.950 -0.150 0.000 2.730 124 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 124 F C -1.710 174.028 175.800 -0.104 0.000 1.212 124 F CA -0.631 57.300 58.000 -0.116 0.000 1.016 124 F CB 0.806 39.755 39.000 -0.084 0.000 1.290 124 F HN 0.353 nan 8.300 nan 0.000 0.495 125 I N 5.791 126.206 120.570 -0.258 0.000 2.382 125 I HA 0.566 4.735 4.170 -0.001 0.000 0.285 125 I C 0.264 176.199 176.117 -0.304 0.000 1.007 125 I CA -0.688 60.508 61.300 -0.173 0.000 1.142 125 I CB 1.713 39.643 38.000 -0.117 0.000 1.289 125 I HN 0.766 nan 8.210 nan 0.000 0.453 126 G N 5.663 114.377 108.800 -0.144 0.000 2.415 126 G HA2 0.692 4.652 3.960 -0.001 0.000 0.327 126 G HA3 0.692 4.652 3.960 -0.001 0.000 0.327 126 G C -0.781 174.188 174.900 0.116 0.000 1.182 126 G CA -0.534 44.563 45.100 -0.005 0.000 0.924 126 G HN 0.514 nan 8.290 nan 0.000 0.470 127 V N 0.357 120.280 119.914 0.015 0.000 3.078 127 V HA 0.788 4.908 4.120 -0.001 0.000 0.311 127 V C 0.296 176.240 176.094 -0.250 0.000 1.138 127 V CA -0.975 61.299 62.300 -0.043 0.000 1.007 127 V CB 1.902 33.689 31.823 -0.061 0.000 1.045 127 V HN 0.846 nan 8.190 nan 0.000 0.432 128 N N 0.224 118.837 118.700 -0.145 0.000 2.882 128 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 128 N C -0.794 174.565 175.510 -0.253 0.000 1.079 128 N CA 0.864 53.804 53.050 -0.183 0.000 0.800 128 N CB -1.523 36.848 38.487 -0.193 0.000 1.124 128 N HN 0.771 nan 8.380 nan 0.000 0.557 129 F N 1.543 121.470 119.950 -0.039 0.000 2.472 129 F HA 0.325 4.851 4.527 -0.000 0.000 0.364 129 F C -1.272 174.505 175.800 -0.038 0.000 1.090 129 F CA -1.459 56.507 58.000 -0.056 0.000 1.188 129 F CB 0.300 39.233 39.000 -0.112 0.000 1.105 129 F HN -0.063 nan 8.300 nan 0.000 0.536 130 P HA -0.021 nan 4.420 nan 0.000 0.266 130 P C 0.594 177.927 177.300 0.055 0.000 1.195 130 P CA 0.165 63.301 63.100 0.059 0.000 0.768 130 P CB 0.709 32.431 31.700 0.038 0.000 0.838 131 S N 0.886 116.608 115.700 0.036 0.000 2.447 131 S HA -0.165 4.304 4.470 -0.001 0.000 0.233 131 S C 0.918 175.519 174.600 0.002 0.000 1.006 131 S CA 1.356 59.571 58.200 0.025 0.000 0.957 131 S CB -0.808 62.407 63.200 0.024 0.000 0.773 131 S HN 0.578 nan 8.310 nan 0.000 0.507 132 D N 0.445 120.842 120.400 -0.005 0.000 2.424 132 D HA 0.363 5.003 4.640 -0.001 0.000 0.220 132 D C 0.725 176.997 176.300 -0.047 0.000 1.150 132 D CA -0.226 53.761 54.000 -0.022 0.000 0.831 132 D CB -0.146 40.645 40.800 -0.015 0.000 0.981 132 D HN 0.403 nan 8.370 nan 0.000 0.500 133 G N 0.923 109.690 108.800 -0.056 0.000 2.528 133 G HA2 0.373 4.333 3.960 -0.001 0.000 0.289 133 G HA3 0.373 4.333 3.960 -0.001 0.000 0.289 133 G C -1.431 173.353 174.900 -0.193 0.000 1.192 133 G CA -1.447 43.581 45.100 -0.120 0.000 0.921 133 G HN -0.126 nan 8.290 nan 0.000 0.512 134 P HA -0.084 nan 4.420 nan 0.000 0.220 134 P C 1.885 179.012 177.300 -0.287 0.000 1.148 134 P CA 0.464 63.361 63.100 -0.338 0.000 0.803 134 P CB 0.178 31.575 31.700 -0.504 0.000 0.782 135 V N -0.009 119.717 119.914 -0.312 0.000 2.283 135 V HA -0.187 3.933 4.120 -0.001 0.000 0.243 135 V C 2.575 178.551 176.094 -0.196 0.000 1.039 135 V CA 1.739 63.868 62.300 -0.286 0.000 1.016 135 V CB -1.042 30.451 31.823 -0.550 0.000 0.650 135 V HN 0.031 nan 8.190 nan 0.000 0.449 136 M N -0.636 118.874 119.600 -0.151 0.000 2.419 136 M HA 0.007 4.487 4.480 -0.001 0.000 0.264 136 M C 1.785 178.041 176.300 -0.074 0.000 1.082 136 M CA 1.128 56.383 55.300 -0.075 0.000 1.119 136 M CB -0.879 31.703 32.600 -0.030 0.000 1.398 136 M HN 0.329 nan 8.290 nan 0.000 0.453 137 Q N 0.738 120.480 119.800 -0.097 0.000 2.320 137 Q HA 0.112 4.452 4.340 -0.001 0.000 0.201 137 Q C -0.004 175.932 176.000 -0.106 0.000 0.910 137 Q CA 0.018 55.768 55.803 -0.088 0.000 0.946 137 Q CB 0.089 28.778 28.738 -0.083 0.000 1.062 137 Q HN 0.474 nan 8.270 nan 0.000 0.503 138 K N 0.805 121.125 120.400 -0.133 0.000 3.071 138 K HA -0.179 4.141 4.320 -0.001 0.000 0.262 138 K C 0.328 176.844 176.600 -0.140 0.000 0.977 138 K CA 0.362 56.553 56.287 -0.160 0.000 0.721 138 K CB -0.587 31.807 32.500 -0.176 0.000 1.293 138 K HN 0.033 nan 8.250 nan 0.000 0.475 139 K N 0.321 120.640 120.400 -0.135 0.000 2.458 139 K HA 0.001 4.320 4.320 -0.001 0.000 0.194 139 K C 0.951 177.484 176.600 -0.111 0.000 1.024 139 K CA 0.628 56.847 56.287 -0.114 0.000 1.108 139 K CB 0.313 32.744 32.500 -0.115 0.000 0.846 139 K HN 0.548 nan 8.250 nan 0.000 0.518 140 T N -1.691 112.787 114.554 -0.126 0.000 2.922 140 T HA 0.522 4.872 4.350 -0.001 0.000 0.285 140 T C 0.500 175.143 174.700 -0.095 0.000 1.005 140 T CA -0.675 61.356 62.100 -0.115 0.000 1.061 140 T CB 1.144 69.929 68.868 -0.138 0.000 1.007 140 T HN 0.044 nan 8.240 nan 0.000 0.502 141 L N 1.940 123.116 121.223 -0.079 0.000 2.913 141 L HA 0.562 4.902 4.340 -0.001 0.000 0.283 141 L C 0.874 177.739 176.870 -0.008 0.000 1.336 141 L CA -0.547 54.278 54.840 -0.026 0.000 0.815 141 L CB -0.013 42.036 42.059 -0.016 0.000 1.188 141 L HN 1.313 nan 8.230 nan 0.000 0.551 142 G N -0.759 108.017 108.800 -0.041 0.000 2.712 142 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.686 142 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.686 142 G C -1.055 173.818 174.900 -0.044 0.000 1.321 142 G CA -0.919 44.190 45.100 0.016 0.000 0.813 142 G HN 0.190 nan 8.290 nan 0.000 0.599 143 W N 1.038 122.427 121.300 0.148 0.000 2.313 143 W HA 0.559 5.219 4.660 -0.001 0.000 0.328 143 W C 1.001 177.585 176.519 0.108 0.000 1.197 143 W CA -0.556 56.864 57.345 0.124 0.000 1.235 143 W CB 0.667 30.179 29.460 0.086 0.000 1.158 143 W HN 0.532 nan 8.180 nan 0.000 0.578 144 E N 3.185 123.604 120.200 0.364 0.000 2.408 144 E HA 0.060 4.410 4.350 -0.001 0.000 0.259 144 E C -1.749 174.967 176.600 0.193 0.000 1.110 144 E CA -1.218 55.330 56.400 0.245 0.000 0.929 144 E CB -0.459 29.364 29.700 0.205 0.000 0.971 144 E HN 0.078 nan 8.360 nan 0.000 0.438 145 P HA 0.026 nan 4.420 nan 0.000 0.274 145 P C -0.430 176.877 177.300 0.013 0.000 1.260 145 P CA -0.139 62.997 63.100 0.060 0.000 0.793 145 P CB 0.646 32.377 31.700 0.050 0.000 1.048 146 S N -1.775 113.898 115.700 -0.045 0.000 2.565 146 S HA 0.624 5.093 4.470 -0.001 0.000 0.269 146 S C -1.289 173.252 174.600 -0.098 0.000 1.153 146 S CA -0.584 57.561 58.200 -0.091 0.000 0.835 146 S CB 1.240 64.323 63.200 -0.195 0.000 1.122 146 S HN 0.372 nan 8.310 nan 0.000 0.462 147 T N 1.590 116.089 114.554 -0.091 0.000 2.921 147 T HA 0.552 4.902 4.350 -0.001 0.000 0.297 147 T C -1.342 173.337 174.700 -0.034 0.000 1.013 147 T CA -0.559 61.506 62.100 -0.059 0.000 0.990 147 T CB 1.602 70.435 68.868 -0.058 0.000 1.023 147 T HN 0.753 nan 8.240 nan 0.000 0.447 148 E N 2.224 122.402 120.200 -0.037 0.000 2.171 148 E HA 0.426 4.776 4.350 -0.001 0.000 0.271 148 E C -0.534 176.005 176.600 -0.102 0.000 0.916 148 E CA -0.975 55.363 56.400 -0.105 0.000 0.774 148 E CB 0.992 30.581 29.700 -0.186 0.000 1.128 148 E HN 0.280 nan 8.360 nan 0.000 0.403 149 R N 5.070 125.468 120.500 -0.169 0.000 2.255 149 R HA 0.327 4.666 4.340 -0.001 0.000 0.326 149 R C -1.503 174.486 176.300 -0.519 0.000 0.986 149 R CA -0.435 55.378 56.100 -0.478 0.000 0.847 149 R CB -0.033 30.136 30.300 -0.218 0.000 1.111 149 R HN 0.463 nan 8.270 nan 0.000 0.452 150 L N 5.569 126.301 121.223 -0.819 0.000 2.301 150 L HA 0.663 5.003 4.340 -0.001 0.000 0.264 150 L C -0.890 175.646 176.870 -0.557 0.000 1.016 150 L CA -0.878 53.536 54.840 -0.710 0.000 0.821 150 L CB 1.493 42.981 42.059 -0.950 0.000 1.346 150 L HN 0.650 nan 8.230 nan 0.000 0.429 151 Y N -1.059 119.012 120.300 -0.383 0.000 2.687 151 Y HA 0.657 5.207 4.550 -0.001 0.000 0.338 151 Y C -3.195 172.640 175.900 -0.109 0.000 1.189 151 Y CA -2.364 55.619 58.100 -0.195 0.000 1.097 151 Y CB 0.644 39.016 38.460 -0.147 0.000 1.342 151 Y HN 0.342 nan 8.280 nan 0.000 0.461 152 P HA 0.494 nan 4.420 nan 0.000 0.279 152 P C -1.114 176.234 177.300 0.080 0.000 1.239 152 P CA -0.159 62.915 63.100 -0.044 0.000 0.789 152 P CB 1.907 33.607 31.700 -0.001 0.000 0.933 153 R N 2.307 122.803 120.500 -0.007 0.000 2.678 153 R HA 0.302 4.642 4.340 -0.001 0.000 0.267 153 R C -0.991 175.313 176.300 0.006 0.000 1.173 153 R CA -0.034 56.103 56.100 0.062 0.000 1.061 153 R CB -0.181 30.222 30.300 0.172 0.000 1.262 153 R HN 0.460 nan 8.270 nan 0.000 0.427 154 D N 3.368 123.780 120.400 0.020 0.000 2.907 154 D HA -0.119 4.520 4.640 -0.001 0.000 0.226 154 D C 0.730 177.034 176.300 0.007 0.000 1.141 154 D CA 2.784 56.791 54.000 0.012 0.000 0.779 154 D CB -1.107 39.697 40.800 0.007 0.000 1.095 154 D HN 1.341 nan 8.370 nan 0.000 0.430 155 G N -2.223 106.581 108.800 0.007 0.000 2.184 155 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.264 155 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.264 155 G C 0.620 175.529 174.900 0.015 0.000 0.975 155 G CA 1.386 46.497 45.100 0.018 0.000 0.642 155 G HN 1.569 nan 8.290 nan 0.000 0.536 156 V N -3.357 116.534 119.914 -0.038 0.000 3.105 156 V HA 0.939 5.059 4.120 -0.001 0.000 0.311 156 V C -0.114 175.817 176.094 -0.272 0.000 1.282 156 V CA -1.123 61.123 62.300 -0.090 0.000 1.065 156 V CB 1.869 33.691 31.823 -0.002 0.000 1.136 156 V HN 0.895 nan 8.190 nan 0.000 0.469 157 L N 1.357 122.355 121.223 -0.375 0.000 2.317 157 L HA 0.763 5.102 4.340 -0.001 0.000 0.281 157 L C -0.307 176.421 176.870 -0.236 0.000 1.024 157 L CA -0.057 54.547 54.840 -0.394 0.000 0.810 157 L CB 1.136 42.864 42.059 -0.551 0.000 1.240 157 L HN 0.910 nan 8.230 nan 0.000 0.427 158 K N 3.129 123.249 120.400 -0.467 0.000 2.482 158 K HA 0.917 5.236 4.320 -0.001 0.000 0.257 158 K C -0.956 175.281 176.600 -0.605 0.000 0.969 158 K CA -1.019 54.948 56.287 -0.534 0.000 0.842 158 K CB 2.248 34.379 32.500 -0.615 0.000 1.359 158 K HN 0.783 nan 8.250 nan 0.000 0.441 159 G N 1.107 109.701 108.800 -0.343 0.000 2.742 159 G HA2 0.524 4.483 3.960 -0.001 0.000 0.296 159 G HA3 0.524 4.483 3.960 -0.001 0.000 0.296 159 G C -1.677 173.140 174.900 -0.139 0.000 1.436 159 G CA -0.509 44.451 45.100 -0.234 0.000 0.928 159 G HN 0.414 nan 8.290 nan 0.000 0.520 160 E N -0.487 119.646 120.200 -0.111 0.000 2.369 160 E HA 0.774 5.124 4.350 -0.001 0.000 0.270 160 E C -0.604 175.898 176.600 -0.163 0.000 0.909 160 E CA -0.632 55.698 56.400 -0.117 0.000 0.775 160 E CB 2.843 32.480 29.700 -0.105 0.000 1.270 160 E HN 0.526 nan 8.360 nan 0.000 0.445 161 I N 0.615 121.059 120.570 -0.211 0.000 2.644 161 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 161 I C -1.075 174.865 176.117 -0.296 0.000 1.180 161 I CA -0.857 60.298 61.300 -0.241 0.000 1.040 161 I CB 1.906 39.716 38.000 -0.316 0.000 1.255 161 I HN 0.467 nan 8.210 nan 0.000 0.422 162 H N 4.970 123.994 119.070 -0.077 0.000 2.820 162 H HA 0.379 4.934 4.556 -0.001 0.000 0.278 162 H C -0.584 174.693 175.328 -0.085 0.000 1.142 162 H CA -0.261 55.752 56.048 -0.059 0.000 1.346 162 H CB 0.799 30.540 29.762 -0.035 0.000 1.438 162 H HN 0.342 nan 8.280 nan 0.000 0.473 163 K N 1.726 122.121 120.400 -0.007 0.000 2.210 163 K HA 0.866 5.186 4.320 -0.001 0.000 0.236 163 K C -0.712 176.020 176.600 0.220 0.000 1.016 163 K CA -1.110 55.180 56.287 0.005 0.000 0.913 163 K CB 1.805 34.105 32.500 -0.333 0.000 1.141 163 K HN 0.556 nan 8.250 nan 0.000 0.462 164 A N 1.241 124.301 122.820 0.399 0.000 2.566 164 A HA 0.484 4.804 4.320 -0.001 0.000 0.297 164 A C -1.605 176.185 177.584 0.344 0.000 1.059 164 A CA -0.742 51.506 52.037 0.351 0.000 0.691 164 A CB 0.827 19.970 19.000 0.239 0.000 1.282 164 A HN 0.539 nan 8.150 nan 0.000 0.401 165 L N 2.004 123.280 121.223 0.089 0.000 2.309 165 L HA 0.438 4.778 4.340 -0.001 0.000 0.282 165 L C 0.297 177.182 176.870 0.025 0.000 1.036 165 L CA -0.622 54.133 54.840 -0.142 0.000 0.806 165 L CB 1.755 43.618 42.059 -0.328 0.000 1.220 165 L HN 0.734 nan 8.230 nan 0.000 0.429 166 K N 3.298 123.665 120.400 -0.056 0.000 2.295 166 K HA 0.498 4.818 4.320 -0.001 0.000 0.270 166 K C -0.924 175.602 176.600 -0.125 0.000 1.011 166 K CA -0.240 55.942 56.287 -0.175 0.000 0.953 166 K CB 0.816 33.239 32.500 -0.129 0.000 0.956 166 K HN 0.394 nan 8.250 nan 0.000 0.477 167 L N 2.732 123.866 121.223 -0.149 0.000 2.346 167 L HA 0.271 4.611 4.340 -0.001 0.000 0.274 167 L C 1.221 178.044 176.870 -0.078 0.000 1.007 167 L CA -0.749 54.038 54.840 -0.088 0.000 0.818 167 L CB 1.701 43.726 42.059 -0.057 0.000 1.284 167 L HN 0.641 nan 8.230 nan 0.000 0.424 168 K N 2.254 122.617 120.400 -0.062 0.000 1.974 168 K HA -0.210 4.110 4.320 -0.001 0.000 0.232 168 K C 1.437 178.013 176.600 -0.040 0.000 1.027 168 K CA 1.982 58.241 56.287 -0.046 0.000 1.049 168 K CB -0.448 32.026 32.500 -0.042 0.000 0.732 168 K HN 0.914 nan 8.250 nan 0.000 0.452 169 G N 0.791 109.571 108.800 -0.033 0.000 3.024 169 G HA2 0.219 4.179 3.960 -0.001 0.000 0.202 169 G HA3 0.219 4.179 3.960 -0.001 0.000 0.202 169 G C 0.325 175.210 174.900 -0.025 0.000 1.195 169 G CA 0.610 45.696 45.100 -0.024 0.000 0.924 169 G HN 0.715 nan 8.290 nan 0.000 0.500 170 G N -2.180 106.595 108.800 -0.042 0.000 2.712 170 G HA2 0.520 4.480 3.960 -0.001 0.000 0.686 170 G HA3 0.520 4.480 3.960 -0.001 0.000 0.686 170 G C 0.359 175.225 174.900 -0.057 0.000 1.321 170 G CA -0.002 45.065 45.100 -0.054 0.000 0.813 170 G HN 2.293 nan 8.290 nan 0.000 0.599 171 G N -0.134 108.613 108.800 -0.089 0.000 2.434 171 G HA2 0.532 4.491 3.960 -0.001 0.000 0.671 171 G HA3 0.532 4.491 3.960 -0.001 0.000 0.671 171 G C -0.821 173.963 174.900 -0.194 0.000 1.280 171 G CA 0.462 45.545 45.100 -0.028 0.000 0.975 171 G HN 2.085 nan 8.290 nan 0.000 0.510 172 H N -1.620 117.501 119.070 0.085 0.000 2.851 172 H HA 0.609 5.165 4.556 -0.001 0.000 0.372 172 H C -1.353 174.092 175.328 0.194 0.000 1.158 172 H CA -0.432 55.685 56.048 0.114 0.000 1.159 172 H CB 1.990 31.810 29.762 0.095 0.000 1.757 172 H HN 0.732 nan 8.280 nan 0.000 0.546 173 Y N 3.275 123.680 120.300 0.175 0.000 2.334 173 Y HA 0.427 4.976 4.550 -0.001 0.000 0.336 173 Y C -1.489 174.548 175.900 0.229 0.000 0.960 173 Y CA -1.065 57.139 58.100 0.172 0.000 1.164 173 Y CB 0.405 38.941 38.460 0.127 0.000 1.155 173 Y HN 0.489 nan 8.280 nan 0.000 0.478 174 L N 5.936 127.164 121.223 0.008 0.000 2.379 174 L HA 0.611 4.950 4.340 -0.001 0.000 0.269 174 L C -0.486 176.282 176.870 -0.170 0.000 1.084 174 L CA -0.876 53.956 54.840 -0.014 0.000 0.802 174 L CB 1.467 43.553 42.059 0.045 0.000 1.175 174 L HN 0.763 nan 8.230 nan 0.000 0.448 175 C N 2.170 121.426 119.300 -0.074 0.000 2.871 175 C HA 0.268 4.728 4.460 -0.001 0.000 0.378 175 C C -0.496 174.478 174.990 -0.026 0.000 1.052 175 C CA -0.600 58.279 59.018 -0.231 0.000 1.250 175 C CB 1.528 29.034 27.740 -0.389 0.000 1.689 175 C HN 0.941 nan 8.230 nan 0.000 0.506 176 E N 3.686 123.852 120.200 -0.056 0.000 2.197 176 E HA 0.547 4.896 4.350 -0.001 0.000 0.281 176 E C -1.400 175.241 176.600 0.068 0.000 0.995 176 E CA -0.344 56.055 56.400 -0.002 0.000 0.808 176 E CB 0.752 30.430 29.700 -0.036 0.000 1.093 176 E HN 0.544 nan 8.360 nan 0.000 0.394 177 F N 3.139 122.939 119.950 -0.251 0.000 2.420 177 F HA 0.392 4.919 4.527 -0.001 0.000 0.342 177 F C 0.183 175.855 175.800 -0.213 0.000 1.113 177 F CA -0.738 57.122 58.000 -0.234 0.000 1.059 177 F CB 1.471 40.316 39.000 -0.257 0.000 1.128 177 F HN 0.222 nan 8.300 nan 0.000 0.475 178 K N 2.487 122.842 120.400 -0.074 0.000 2.376 178 K HA 0.647 4.967 4.320 -0.001 0.000 0.257 178 K C -0.947 175.564 176.600 -0.148 0.000 0.939 178 K CA -0.649 55.578 56.287 -0.101 0.000 0.809 178 K CB 2.191 34.632 32.500 -0.099 0.000 1.121 178 K HN 0.503 nan 8.250 nan 0.000 0.425 179 S N 2.126 117.701 115.700 -0.209 0.000 2.566 179 S HA 0.633 5.103 4.470 -0.001 0.000 0.298 179 S C -0.718 173.571 174.600 -0.518 0.000 1.083 179 S CA -0.772 57.206 58.200 -0.370 0.000 0.978 179 S CB 1.062 63.952 63.200 -0.517 0.000 1.073 179 S HN 0.376 nan 8.310 nan 0.000 0.491 180 I N 1.941 122.178 120.570 -0.555 0.000 2.533 180 I HA 0.439 4.609 4.170 -0.001 0.000 0.290 180 I C -1.602 174.256 176.117 -0.432 0.000 1.056 180 I CA -0.428 60.615 61.300 -0.427 0.000 1.057 180 I CB 1.327 39.219 38.000 -0.181 0.000 1.240 180 I HN 0.522 nan 8.210 nan 0.000 0.423 181 Y N 5.780 126.099 120.300 0.032 0.000 2.331 181 Y HA 0.728 5.278 4.550 -0.001 0.000 0.334 181 Y C -0.383 175.662 175.900 0.243 0.000 0.960 181 Y CA -0.883 57.314 58.100 0.163 0.000 1.130 181 Y CB 1.776 40.253 38.460 0.029 0.000 1.164 181 Y HN 0.373 nan 8.280 nan 0.000 0.458 182 M N 3.397 123.260 119.600 0.440 0.000 1.999 182 M HA 0.574 5.053 4.480 -0.001 0.000 0.299 182 M C -0.237 176.214 176.300 0.252 0.000 0.900 182 M CA -0.556 54.934 55.300 0.318 0.000 0.904 182 M CB 1.452 34.156 32.600 0.173 0.000 1.477 182 M HN 0.773 nan 8.290 nan 0.000 0.403 183 A N 2.488 125.388 122.820 0.133 0.000 2.531 183 A HA 0.153 4.473 4.320 -0.001 0.000 0.236 183 A C 0.688 178.253 177.584 -0.031 0.000 1.062 183 A CA 0.150 52.115 52.037 -0.120 0.000 0.760 183 A CB 0.310 19.029 19.000 -0.468 0.000 0.995 183 A HN 0.902 nan 8.150 nan 0.000 0.501 184 K N 0.389 120.751 120.400 -0.063 0.000 2.487 184 K HA 0.027 4.346 4.320 -0.001 0.000 0.192 184 K C 0.218 176.792 176.600 -0.044 0.000 1.027 184 K CA 0.902 57.164 56.287 -0.043 0.000 1.054 184 K CB -0.125 32.343 32.500 -0.054 0.000 0.824 184 K HN 0.771 nan 8.250 nan 0.000 0.510 185 K N -0.483 119.879 120.400 -0.064 0.000 2.556 185 K HA 0.379 4.699 4.320 -0.001 0.000 0.274 185 K C -3.239 173.332 176.600 -0.049 0.000 0.966 185 K CA -2.177 54.083 56.287 -0.046 0.000 0.865 185 K CB 1.079 33.550 32.500 -0.048 0.000 1.444 185 K HN -0.361 nan 8.250 nan 0.000 0.433 186 P HA 0.017 nan 4.420 nan 0.000 0.263 186 P C -0.810 176.475 177.300 -0.025 0.000 1.195 186 P CA -0.381 62.718 63.100 -0.001 0.000 0.762 186 P CB 0.664 32.370 31.700 0.009 0.000 0.799 187 V N 0.266 120.169 119.914 -0.018 0.000 3.049 187 V HA 0.480 4.600 4.120 -0.001 0.000 0.309 187 V C -0.230 175.911 176.094 0.079 0.000 1.148 187 V CA -1.500 60.780 62.300 -0.034 0.000 0.990 187 V CB 2.131 33.844 31.823 -0.184 0.000 1.039 187 V HN 0.317 nan 8.190 nan 0.000 0.430 188 K N 2.352 122.787 120.400 0.058 0.000 2.491 188 K HA 0.261 4.580 4.320 -0.001 0.000 0.279 188 K C -0.627 176.065 176.600 0.152 0.000 1.026 188 K CA -0.092 56.242 56.287 0.078 0.000 1.070 188 K CB 0.151 32.670 32.500 0.033 0.000 0.887 188 K HN 0.708 nan 8.250 nan 0.000 0.481 189 L N 7.229 128.516 121.223 0.108 0.000 2.371 189 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 189 L C -1.528 175.339 176.870 -0.005 0.000 1.124 189 L CA -1.777 53.077 54.840 0.024 0.000 0.816 189 L CB 0.862 42.897 42.059 -0.039 0.000 1.129 189 L HN 0.721 nan 8.230 nan 0.000 0.448 190 P HA 0.276 nan 4.420 nan 0.000 0.293 190 P C -0.295 177.031 177.300 0.043 0.000 1.304 190 P CA -0.386 62.689 63.100 -0.042 0.000 0.767 190 P CB 0.898 32.508 31.700 -0.150 0.000 1.247 191 G N -1.456 107.402 108.800 0.096 0.000 2.849 191 G HA2 0.250 4.209 3.960 -0.001 0.000 0.174 191 G HA3 0.250 4.209 3.960 -0.001 0.000 0.174 191 G C -1.242 173.847 174.900 0.315 0.000 1.370 191 G CA -0.479 44.734 45.100 0.188 0.000 1.040 191 G HN 0.476 nan 8.290 nan 0.000 0.582 192 Y N 1.230 121.642 120.300 0.186 0.000 2.393 192 Y HA 0.500 5.050 4.550 -0.001 0.000 0.338 192 Y C -0.334 175.682 175.900 0.193 0.000 1.029 192 Y CA -0.241 57.940 58.100 0.135 0.000 1.239 192 Y CB 0.186 38.682 38.460 0.059 0.000 1.170 192 Y HN 0.533 nan 8.280 nan 0.000 0.515 193 Y N 2.854 122.957 120.300 -0.327 0.000 2.764 193 Y HA 0.630 5.180 4.550 -0.001 0.000 0.331 193 Y C -2.330 173.197 175.900 -0.621 0.000 1.280 193 Y CA -2.305 55.637 58.100 -0.263 0.000 1.065 193 Y CB 0.772 39.159 38.460 -0.121 0.000 1.319 193 Y HN 0.379 nan 8.280 nan 0.000 0.453 194 Y N -0.132 120.100 120.300 -0.113 0.000 2.587 194 Y HA 0.779 5.329 4.550 -0.001 0.000 0.337 194 Y C -0.822 174.963 175.900 -0.191 0.000 1.065 194 Y CA -1.361 56.603 58.100 -0.227 0.000 1.126 194 Y CB 2.386 40.793 38.460 -0.089 0.000 1.279 194 Y HN 0.517 nan 8.280 nan 0.000 0.489 195 V N 1.920 121.798 119.914 -0.061 0.000 2.569 195 V HA 0.276 4.395 4.120 -0.001 0.000 0.301 195 V C -1.238 174.813 176.094 -0.072 0.000 1.044 195 V CA -1.007 61.238 62.300 -0.092 0.000 0.874 195 V CB 1.742 33.458 31.823 -0.179 0.000 1.002 195 V HN 0.676 nan 8.190 nan 0.000 0.424 196 D N 2.586 122.949 120.400 -0.062 0.000 2.177 196 D HA 0.695 5.335 4.640 -0.001 0.000 0.247 196 D C -0.294 175.964 176.300 -0.071 0.000 1.063 196 D CA 0.105 54.068 54.000 -0.062 0.000 0.867 196 D CB 2.055 42.827 40.800 -0.046 0.000 1.168 196 D HN 0.521 nan 8.370 nan 0.000 0.445 197 S N 1.194 116.847 115.700 -0.078 0.000 2.569 197 S HA 0.550 5.020 4.470 -0.001 0.000 0.280 197 S C -0.616 173.963 174.600 -0.034 0.000 1.111 197 S CA -0.897 57.259 58.200 -0.074 0.000 0.887 197 S CB 2.542 65.665 63.200 -0.129 0.000 1.095 197 S HN 0.341 nan 8.310 nan 0.000 0.476 198 K N 2.206 122.609 120.400 0.006 0.000 2.637 198 K HA 0.472 4.792 4.320 -0.001 0.000 0.248 198 K C -1.860 174.803 176.600 0.105 0.000 0.971 198 K CA -0.416 55.912 56.287 0.069 0.000 0.858 198 K CB 1.024 33.587 32.500 0.105 0.000 1.170 198 K HN 0.639 nan 8.250 nan 0.000 0.443 199 L N 4.221 125.518 121.223 0.124 0.000 2.282 199 L HA 0.499 4.839 4.340 -0.001 0.000 0.288 199 L C -1.220 175.811 176.870 0.268 0.000 1.033 199 L CA -0.310 54.637 54.840 0.179 0.000 0.807 199 L CB 0.972 43.120 42.059 0.149 0.000 1.209 199 L HN 0.658 nan 8.230 nan 0.000 0.423 200 D N 5.816 126.396 120.400 0.300 0.000 2.481 200 D HA 0.343 4.983 4.640 -0.001 0.000 0.244 200 D C -0.474 176.000 176.300 0.289 0.000 1.057 200 D CA -0.364 53.804 54.000 0.281 0.000 0.848 200 D CB 2.773 43.714 40.800 0.235 0.000 1.388 200 D HN 0.271 nan 8.370 nan 0.000 0.475 201 I N 2.414 123.149 120.570 0.276 0.000 2.294 201 I HA 0.008 4.178 4.170 -0.001 0.000 0.295 201 I C 1.945 178.164 176.117 0.170 0.000 1.098 201 I CA 0.031 61.487 61.300 0.260 0.000 1.277 201 I CB -0.045 38.145 38.000 0.315 0.000 1.434 201 I HN 0.390 nan 8.210 nan 0.000 0.498 202 T N 1.297 115.928 114.554 0.128 0.000 3.023 202 T HA 0.073 4.423 4.350 -0.001 0.000 0.266 202 T C 0.701 175.388 174.700 -0.022 0.000 1.093 202 T CA 0.505 62.636 62.100 0.053 0.000 1.129 202 T CB 0.063 68.963 68.868 0.053 0.000 0.899 202 T HN 0.625 nan 8.240 nan 0.000 0.491 203 S N 0.321 115.993 115.700 -0.047 0.000 2.627 203 S HA 0.552 5.021 4.470 -0.001 0.000 0.268 203 S C -1.627 172.849 174.600 -0.207 0.000 1.130 203 S CA -1.086 56.997 58.200 -0.194 0.000 0.819 203 S CB 1.458 64.546 63.200 -0.188 0.000 1.100 203 S HN 0.976 nan 8.310 nan 0.000 0.465 204 H N -0.992 117.903 119.070 -0.290 0.000 3.068 204 H HA 0.698 5.254 4.556 -0.001 0.000 0.342 204 H C -0.766 174.306 175.328 -0.426 0.000 1.284 204 H CA -0.746 55.029 56.048 -0.454 0.000 1.181 204 H CB -0.123 29.160 29.762 -0.798 0.000 1.898 204 H HN 0.777 nan 8.280 nan 0.000 0.540 205 N N 0.327 118.896 118.700 -0.218 0.000 2.317 205 N HA 0.009 4.748 4.740 -0.001 0.000 0.245 205 N C 1.056 176.483 175.510 -0.138 0.000 1.294 205 N CA 0.009 52.958 53.050 -0.169 0.000 0.924 205 N CB 0.680 39.083 38.487 -0.140 0.000 1.186 205 N HN 0.963 nan 8.380 nan 0.000 0.495 206 E N -0.742 119.399 120.200 -0.099 0.000 2.070 206 E HA -0.278 4.072 4.350 -0.001 0.000 0.197 206 E C 0.105 176.660 176.600 -0.075 0.000 1.004 206 E CA 2.105 58.466 56.400 -0.066 0.000 0.805 206 E CB -0.249 29.425 29.700 -0.043 0.000 0.744 206 E HN 0.805 nan 8.360 nan 0.000 0.451 207 D N -1.780 118.583 120.400 -0.062 0.000 2.427 207 D HA -0.049 4.590 4.640 -0.001 0.000 0.224 207 D C -0.498 175.833 176.300 0.051 0.000 1.157 207 D CA -0.598 53.407 54.000 0.009 0.000 0.828 207 D CB -0.709 40.086 40.800 -0.008 0.000 0.974 207 D HN 0.363 nan 8.370 nan 0.000 0.498 208 Y N -0.113 120.069 120.300 -0.197 0.000 3.825 208 Y HA -0.309 4.241 4.550 -0.000 0.000 0.221 208 Y C 1.563 177.283 175.900 -0.300 0.000 1.195 208 Y CA 1.031 58.936 58.100 -0.326 0.000 1.699 208 Y CB -2.560 35.689 38.460 -0.351 0.000 1.531 208 Y HN 0.320 nan 8.280 nan 0.000 0.640 209 T N -4.230 110.260 114.554 -0.107 0.000 3.081 209 T HA 0.378 4.728 4.350 -0.001 0.000 0.255 209 T C 0.473 175.098 174.700 -0.125 0.000 1.113 209 T CA 0.662 62.718 62.100 -0.075 0.000 1.082 209 T CB 0.433 69.283 68.868 -0.030 0.000 0.939 209 T HN 0.048 nan 8.240 nan 0.000 0.506 210 V N 1.193 120.984 119.914 -0.205 0.000 2.760 210 V HA 0.698 4.818 4.120 -0.001 0.000 0.309 210 V C -1.010 174.884 176.094 -0.333 0.000 1.077 210 V CA -0.944 61.221 62.300 -0.225 0.000 0.910 210 V CB 2.272 34.008 31.823 -0.145 0.000 1.008 210 V HN 0.173 nan 8.190 nan 0.000 0.424 211 V N 2.852 122.541 119.914 -0.376 0.000 2.851 211 V HA 0.522 4.641 4.120 -0.001 0.000 0.307 211 V C -0.811 175.166 176.094 -0.196 0.000 1.129 211 V CA -0.730 61.330 62.300 -0.400 0.000 0.932 211 V CB 2.318 33.601 31.823 -0.900 0.000 1.024 211 V HN 0.889 nan 8.190 nan 0.000 0.426 212 E N 2.990 123.133 120.200 -0.094 0.000 2.179 212 E HA 0.605 4.955 4.350 -0.001 0.000 0.275 212 E C -1.175 175.481 176.600 0.094 0.000 0.945 212 E CA -0.616 55.783 56.400 -0.002 0.000 0.792 212 E CB 2.762 32.457 29.700 -0.009 0.000 1.125 212 E HN 0.656 nan 8.360 nan 0.000 0.397 213 Q N 1.504 121.400 119.800 0.160 0.000 2.413 213 Q HA 0.462 4.802 4.340 -0.001 0.000 0.276 213 Q C -1.425 174.732 176.000 0.262 0.000 1.099 213 Q CA -0.940 55.012 55.803 0.248 0.000 0.814 213 Q CB 2.746 31.677 28.738 0.321 0.000 1.379 213 Q HN 0.531 nan 8.270 nan 0.000 0.436 214 Y N 0.379 120.761 120.300 0.136 0.000 2.406 214 Y HA 0.416 4.966 4.550 -0.001 0.000 0.340 214 Y C -1.370 174.595 175.900 0.110 0.000 0.975 214 Y CA -0.514 57.649 58.100 0.105 0.000 1.056 214 Y CB 1.862 40.371 38.460 0.082 0.000 1.210 214 Y HN 0.674 nan 8.280 nan 0.000 0.448 215 E N 6.259 126.175 120.200 -0.473 0.000 2.256 215 E HA 0.383 4.732 4.350 -0.001 0.000 0.268 215 E C -1.578 174.700 176.600 -0.537 0.000 0.877 215 E CA -1.083 55.120 56.400 -0.328 0.000 0.757 215 E CB 1.523 31.145 29.700 -0.131 0.000 1.183 215 E HN 0.778 nan 8.360 nan 0.000 0.418 216 R N 2.542 122.906 120.500 -0.228 0.000 2.393 216 R HA 0.474 4.814 4.340 -0.001 0.000 0.310 216 R C -1.404 174.865 176.300 -0.052 0.000 0.968 216 R CA -0.137 55.907 56.100 -0.094 0.000 0.867 216 R CB 1.509 31.865 30.300 0.093 0.000 1.124 216 R HN 0.557 nan 8.270 nan 0.000 0.450 217 T N 2.854 117.382 114.554 -0.045 0.000 3.032 217 T HA 0.353 4.703 4.350 -0.001 0.000 0.312 217 T C -1.244 173.426 174.700 -0.051 0.000 1.078 217 T CA -0.918 61.149 62.100 -0.055 0.000 1.028 217 T CB 1.897 70.722 68.868 -0.071 0.000 1.091 217 T HN 0.548 nan 8.240 nan 0.000 0.457 218 E N 1.004 121.161 120.200 -0.072 0.000 2.278 218 E HA 0.594 4.944 4.350 -0.001 0.000 0.272 218 E C -0.848 175.673 176.600 -0.130 0.000 0.890 218 E CA -0.984 55.361 56.400 -0.091 0.000 0.770 218 E CB 2.378 32.052 29.700 -0.044 0.000 1.212 218 E HN 0.799 nan 8.360 nan 0.000 0.415 219 A N 3.542 126.213 122.820 -0.249 0.000 2.340 219 A HA 0.723 5.043 4.320 -0.001 0.000 0.268 219 A C -0.018 177.487 177.584 -0.131 0.000 1.100 219 A CA -0.197 51.704 52.037 -0.226 0.000 0.803 219 A CB 0.360 18.965 19.000 -0.657 0.000 1.043 219 A HN 0.761 nan 8.150 nan 0.000 0.488 220 R N 1.299 121.797 120.500 -0.003 0.000 2.712 220 R HA 0.410 4.750 4.340 -0.001 0.000 0.272 220 R C -1.191 175.148 176.300 0.065 0.000 1.032 220 R CA -0.986 55.099 56.100 -0.025 0.000 0.874 220 R CB 0.510 30.824 30.300 0.023 0.000 1.256 220 R HN 0.703 nan 8.270 nan 0.000 0.468 221 H N 0.387 119.561 119.070 0.173 0.000 2.660 221 H HA 0.054 4.610 4.556 -0.001 0.000 0.374 221 H C -0.260 175.232 175.328 0.274 0.000 1.291 221 H CA 0.254 56.450 56.048 0.247 0.000 1.437 221 H CB 0.433 30.304 29.762 0.182 0.000 1.509 221 H HN 0.575 nan 8.280 nan 0.000 0.614 222 H N 0.527 119.840 119.070 0.405 0.000 2.897 222 H HA -0.024 4.531 4.556 -0.000 0.000 0.347 222 H C 1.250 176.615 175.328 0.061 0.000 1.068 222 H CA -0.096 56.046 56.048 0.156 0.000 1.426 222 H CB 0.409 30.280 29.762 0.181 0.000 1.410 222 H HN 0.411 nan 8.280 nan 0.000 0.597 223 L N 4.068 125.023 121.223 -0.447 0.000 2.187 223 L HA -0.202 4.137 4.340 -0.001 0.000 0.213 223 L C 1.444 178.435 176.870 0.200 0.000 1.100 223 L CA 1.177 55.914 54.840 -0.172 0.000 0.765 223 L CB -0.351 41.524 42.059 -0.307 0.000 0.904 223 L HN 0.726 nan 8.230 nan 0.000 0.437 224 F N -0.732 119.342 119.950 0.207 0.000 2.765 224 F HA 0.128 4.655 4.527 -0.001 0.000 0.302 224 F C 1.257 177.163 175.800 0.177 0.000 1.111 224 F CA -0.819 57.313 58.000 0.220 0.000 1.359 224 F CB 0.184 39.342 39.000 0.262 0.000 1.097 224 F HN -0.009 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.436 121.223 0.355 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.951 54.840 0.185 0.000 0.813 225 L CB 0.000 42.145 42.059 0.144 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502