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 2nxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVXXEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXX DATA SEQUENCE XGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.462 176.300 0.269 0.000 1.140 1 M CA 0.000 55.489 55.300 0.315 0.000 0.988 1 M CB 0.000 32.833 32.600 0.388 0.000 1.302 2 W N 1.016 122.504 121.300 0.313 0.000 2.516 2 W HA 0.790 5.449 4.660 -0.002 0.000 0.343 2 W C -0.567 176.238 176.519 0.477 0.000 1.094 2 W CA -0.336 57.226 57.345 0.361 0.000 1.250 2 W CB 1.615 31.276 29.460 0.334 0.000 1.308 2 W HN 0.719 nan 8.180 nan 0.000 0.588 3 V N 0.328 120.597 119.914 0.592 0.000 2.914 3 V HA 0.598 4.717 4.120 -0.002 0.000 0.314 3 V C -1.987 174.235 176.094 0.214 0.000 1.084 3 V CA -1.281 61.231 62.300 0.354 0.000 0.963 3 V CB 1.929 33.761 31.823 0.016 0.000 1.025 3 V HN 0.470 nan 8.190 nan 0.000 0.432 4 Y N 2.673 122.876 120.300 -0.161 0.000 2.341 4 Y HA 0.719 5.267 4.550 -0.003 0.000 0.338 4 Y C 0.111 175.769 175.900 -0.403 0.000 0.965 4 Y CA -1.119 56.636 58.100 -0.575 0.000 1.108 4 Y CB 1.939 39.945 38.460 -0.757 0.000 1.180 4 Y HN 0.761 nan 8.280 nan 0.000 0.458 5 R N 6.448 126.493 120.500 -0.759 0.000 2.265 5 R HA 0.571 4.909 4.340 -0.002 0.000 0.328 5 R C -1.544 174.393 176.300 -0.604 0.000 0.969 5 R CA -0.654 55.029 56.100 -0.696 0.000 0.832 5 R CB 1.131 30.939 30.300 -0.820 0.000 1.139 5 R HN 0.618 nan 8.270 nan 0.000 0.457 6 L N 2.502 123.503 121.223 -0.371 0.000 2.346 6 L HA 0.416 4.755 4.340 -0.002 0.000 0.274 6 L C -0.253 176.542 176.870 -0.125 0.000 1.007 6 L CA -0.975 53.704 54.840 -0.269 0.000 0.818 6 L CB 1.803 43.741 42.059 -0.203 0.000 1.284 6 L HN 0.298 nan 8.230 nan 0.000 0.424 7 K N 1.979 122.316 120.400 -0.104 0.000 2.379 7 K HA 0.640 4.958 4.320 -0.002 0.000 0.284 7 K C 0.008 176.591 176.600 -0.030 0.000 1.044 7 K CA 0.838 57.097 56.287 -0.047 0.000 0.974 7 K CB 0.459 32.933 32.500 -0.044 0.000 0.962 7 K HN 0.727 nan 8.250 nan 0.000 0.474 8 G N 1.580 110.378 108.800 -0.003 0.000 2.293 8 G HA2 0.012 3.971 3.960 -0.002 0.000 0.282 8 G HA3 0.012 3.971 3.960 -0.002 0.000 0.282 8 G C -0.528 174.379 174.900 0.013 0.000 1.299 8 G CA -0.341 44.758 45.100 -0.002 0.000 1.018 8 G HN 0.904 nan 8.290 nan 0.000 0.478 9 T N -1.893 112.662 114.554 0.001 0.000 2.870 9 T HA 0.723 5.072 4.350 -0.002 0.000 0.277 9 T C 1.587 176.282 174.700 -0.009 0.000 1.000 9 T CA -0.034 62.068 62.100 0.003 0.000 0.982 9 T CB 1.410 70.275 68.868 -0.004 0.000 1.249 9 T HN 0.658 nan 8.240 nan 0.000 0.589 10 L N 0.350 121.566 121.223 -0.013 0.000 2.068 10 L HA 0.069 4.407 4.340 -0.002 0.000 0.204 10 L C 3.135 179.991 176.870 -0.024 0.000 1.076 10 L CA 1.345 56.174 54.840 -0.018 0.000 0.753 10 L CB -0.505 41.542 42.059 -0.020 0.000 0.910 10 L HN 0.896 nan 8.230 nan 0.000 0.439 11 E N 1.252 121.440 120.200 -0.021 0.000 2.070 11 E HA -0.299 4.049 4.350 -0.002 0.000 0.197 11 E C 1.963 178.549 176.600 -0.023 0.000 1.004 11 E CA 1.910 58.299 56.400 -0.019 0.000 0.805 11 E CB 0.018 29.709 29.700 -0.016 0.000 0.744 11 E HN 0.433 nan 8.360 nan 0.000 0.451 12 A N 0.958 123.764 122.820 -0.024 0.000 1.968 12 A HA 0.008 4.327 4.320 -0.002 0.000 0.217 12 A C 2.299 179.856 177.584 -0.045 0.000 1.169 12 A CA 0.868 52.889 52.037 -0.028 0.000 0.638 12 A CB -0.260 18.727 19.000 -0.022 0.000 0.812 12 A HN 0.325 nan 8.150 nan 0.000 0.446 13 L N -0.745 120.442 121.223 -0.059 0.000 2.607 13 L HA 0.047 4.386 4.340 -0.002 0.000 0.228 13 L C 1.623 178.423 176.870 -0.118 0.000 1.123 13 L CA 0.335 55.115 54.840 -0.101 0.000 0.890 13 L CB -0.145 41.846 42.059 -0.112 0.000 1.103 13 L HN 0.307 nan 8.230 nan 0.000 0.468 14 D N 1.670 122.024 120.400 -0.076 0.000 2.170 14 D HA -0.192 4.446 4.640 -0.002 0.000 0.193 14 D C -0.621 175.630 176.300 -0.082 0.000 1.004 14 D CA 1.777 55.739 54.000 -0.064 0.000 0.860 14 D CB -0.463 40.322 40.800 -0.026 0.000 0.931 14 D HN 0.169 nan 8.370 nan 0.000 0.448 15 P HA -0.043 nan 4.420 nan 0.000 0.220 15 P C 1.546 178.780 177.300 -0.111 0.000 1.148 15 P CA 1.092 64.152 63.100 -0.067 0.000 0.803 15 P CB -0.322 31.351 31.700 -0.045 0.000 0.782 16 I N -5.616 114.822 120.570 -0.219 0.000 3.883 16 I HA 0.097 4.265 4.170 -0.002 0.000 0.326 16 I C 1.607 177.499 176.117 -0.374 0.000 1.283 16 I CA 0.318 61.386 61.300 -0.387 0.000 1.161 16 I CB -0.617 36.847 38.000 -0.893 0.000 1.012 16 I HN -0.219 nan 8.210 nan 0.000 0.421 17 L N 1.249 122.267 121.223 -0.342 0.000 2.083 17 L HA -0.010 4.328 4.340 -0.002 0.000 0.209 17 L C -0.118 176.338 176.870 -0.691 0.000 1.083 17 L CA 1.409 55.895 54.840 -0.591 0.000 0.752 17 L CB -2.014 39.700 42.059 -0.575 0.000 0.899 17 L HN 0.270 nan 8.230 nan 0.000 0.433 18 P HA -0.142 nan 4.420 nan 0.000 0.218 18 P C 1.565 178.888 177.300 0.039 0.000 1.148 18 P CA 1.675 64.771 63.100 -0.007 0.000 0.822 18 P CB -0.157 31.581 31.700 0.062 0.000 0.784 19 G N -0.645 108.179 108.800 0.039 0.000 2.421 19 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 19 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 19 G C 1.462 176.489 174.900 0.212 0.000 1.143 19 G CA 0.308 45.524 45.100 0.193 0.000 0.784 19 G HN 0.221 nan 8.290 nan 0.000 0.541 20 L N -0.619 120.644 121.223 0.066 0.000 2.027 20 L HA 0.047 4.386 4.340 -0.002 0.000 0.206 20 L C 2.743 179.734 176.870 0.201 0.000 1.074 20 L CA 0.930 55.863 54.840 0.155 0.000 0.745 20 L CB -0.535 41.475 42.059 -0.081 0.000 0.898 20 L HN 0.209 nan 8.230 nan 0.000 0.433 21 F N 0.380 120.401 119.950 0.119 0.000 2.102 21 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 21 F C 2.346 178.213 175.800 0.113 0.000 1.105 21 F CA 0.654 58.700 58.000 0.077 0.000 1.239 21 F CB -0.290 38.742 39.000 0.053 0.000 0.991 21 F HN 0.143 nan 8.300 nan 0.000 0.474 22 D N 0.026 120.612 120.400 0.309 0.000 2.149 22 D HA -0.083 4.556 4.640 -0.002 0.000 0.201 22 D C 2.379 178.804 176.300 0.208 0.000 0.972 22 D CA 1.185 55.315 54.000 0.215 0.000 0.835 22 D CB -0.851 40.049 40.800 0.166 0.000 0.966 22 D HN 0.262 nan 8.370 nan 0.000 0.476 23 G N -0.408 108.548 108.800 0.259 0.000 2.448 23 G HA2 0.075 4.034 3.960 -0.002 0.000 0.219 23 G HA3 0.075 4.034 3.960 -0.002 0.000 0.219 23 G C 1.139 176.269 174.900 0.382 0.000 1.127 23 G CA 0.961 46.229 45.100 0.281 0.000 0.766 23 G HN 0.515 nan 8.290 nan 0.000 0.552 24 G N -1.818 107.243 108.800 0.435 0.000 2.161 24 G HA2 0.298 4.256 3.960 -0.002 0.000 0.140 24 G HA3 0.298 4.256 3.960 -0.002 0.000 0.140 24 G C 0.215 175.270 174.900 0.259 0.000 1.040 24 G CA 0.059 45.386 45.100 0.378 0.000 0.735 24 G HN 1.119 nan 8.290 nan 0.000 0.496 25 A N 0.407 123.210 122.820 -0.028 0.000 2.488 25 A HA 0.681 5.000 4.320 -0.002 0.000 0.249 25 A C 1.349 178.926 177.584 -0.013 0.000 1.083 25 A CA 0.248 52.011 52.037 -0.457 0.000 0.768 25 A CB 0.321 19.024 19.000 -0.494 0.000 1.017 25 A HN 0.299 nan 8.150 nan 0.000 0.496 26 R N 1.834 122.339 120.500 0.008 0.000 2.344 26 R HA 0.212 4.551 4.340 -0.002 0.000 0.209 26 R C 0.587 176.944 176.300 0.095 0.000 0.886 26 R CA 0.870 57.011 56.100 0.069 0.000 1.040 26 R CB 0.872 31.228 30.300 0.094 0.000 1.114 26 R HN 0.821 nan 8.270 nan 0.000 0.547 27 G N 0.777 109.687 108.800 0.183 0.000 2.742 27 G HA2 0.588 4.546 3.960 -0.002 0.000 0.296 27 G HA3 0.588 4.546 3.960 -0.002 0.000 0.296 27 G C -1.464 173.711 174.900 0.459 0.000 1.436 27 G CA -0.585 44.669 45.100 0.256 0.000 0.928 27 G HN -0.063 nan 8.290 nan 0.000 0.520 28 L N -0.220 121.254 121.223 0.419 0.000 2.370 28 L HA 0.791 5.129 4.340 -0.002 0.000 0.266 28 L C -1.331 175.839 176.870 0.501 0.000 1.002 28 L CA -0.772 54.326 54.840 0.429 0.000 0.818 28 L CB 2.917 45.129 42.059 0.255 0.000 1.325 28 L HN 0.611 nan 8.230 nan 0.000 0.418 29 W N 1.502 122.996 121.300 0.323 0.000 3.544 29 W HA 0.262 4.921 4.660 -0.003 0.000 0.326 29 W C -0.660 175.960 176.519 0.168 0.000 1.137 29 W CA -0.344 57.148 57.345 0.245 0.000 1.252 29 W CB 1.727 31.400 29.460 0.355 0.000 1.302 29 W HN 0.378 nan 8.180 nan 0.000 0.467 30 E N 4.211 124.478 120.200 0.111 0.000 2.001 30 E HA 0.177 4.526 4.350 -0.002 0.000 0.279 30 E C 0.211 176.917 176.600 0.176 0.000 1.045 30 E CA -0.261 56.201 56.400 0.104 0.000 0.833 30 E CB 0.607 30.283 29.700 -0.041 0.000 1.077 30 E HN 0.163 nan 8.360 nan 0.000 0.397 31 R N 4.029 124.660 120.500 0.218 0.000 3.436 31 R HA 0.068 4.406 4.340 -0.002 0.000 0.247 31 R C -0.926 175.455 176.300 0.135 0.000 1.434 31 R CA -0.489 55.700 56.100 0.148 0.000 1.543 31 R CB -0.639 29.596 30.300 -0.107 0.000 1.289 31 R HN 0.623 nan 8.270 nan 0.000 0.664 32 E N 0.281 120.545 120.200 0.108 0.000 2.755 32 E HA -0.220 4.129 4.350 -0.002 0.000 0.164 32 E C 0.764 177.415 176.600 0.086 0.000 1.934 32 E CA 1.452 57.900 56.400 0.081 0.000 0.658 32 E CB -1.148 28.596 29.700 0.072 0.000 1.053 32 E HN 0.879 nan 8.360 nan 0.000 0.334 33 G N 1.200 110.042 108.800 0.071 0.000 2.143 33 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.249 33 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.249 33 G C 0.145 175.092 174.900 0.079 0.000 0.981 33 G CA 0.434 45.571 45.100 0.061 0.000 0.665 33 G HN 0.479 nan 8.290 nan 0.000 0.528 34 E N -1.664 118.611 120.200 0.125 0.000 2.413 34 E HA 0.583 4.931 4.350 -0.002 0.000 0.277 34 E C -1.156 175.578 176.600 0.223 0.000 0.958 34 E CA -0.874 55.624 56.400 0.163 0.000 0.779 34 E CB 2.816 32.666 29.700 0.250 0.000 1.278 34 E HN 0.178 nan 8.360 nan 0.000 0.456 35 V N 1.694 121.731 119.914 0.205 0.000 2.487 35 V HA 0.346 4.465 4.120 -0.002 0.000 0.298 35 V C -1.355 174.930 176.094 0.317 0.000 1.028 35 V CA -0.741 61.707 62.300 0.247 0.000 0.860 35 V CB 0.986 32.877 31.823 0.113 0.000 0.991 35 V HN 0.569 nan 8.190 nan 0.000 0.427 36 W N 3.370 124.710 121.300 0.066 0.000 2.314 36 W HA 0.737 5.395 4.660 -0.002 0.000 0.310 36 W C 0.255 176.746 176.519 -0.046 0.000 1.075 36 W CA -0.903 56.421 57.345 -0.035 0.000 1.253 36 W CB 1.451 30.860 29.460 -0.084 0.000 1.238 36 W HN 0.625 nan 8.180 nan 0.000 0.440 37 A N 4.479 127.390 122.820 0.151 0.000 2.249 37 A HA 0.656 4.975 4.320 -0.002 0.000 0.314 37 A C -1.184 176.476 177.584 0.128 0.000 1.290 37 A CA -0.617 51.518 52.037 0.164 0.000 0.893 37 A CB -0.197 18.936 19.000 0.221 0.000 1.165 37 A HN 0.411 nan 8.150 nan 0.000 0.530 38 F N 3.102 123.171 119.950 0.199 0.000 2.434 38 F HA 0.407 4.933 4.527 -0.002 0.000 0.358 38 F C -0.114 175.757 175.800 0.119 0.000 1.136 38 F CA 0.195 58.357 58.000 0.270 0.000 1.157 38 F CB 0.009 39.165 39.000 0.259 0.000 1.167 38 F HN 0.459 nan 8.300 nan 0.000 0.539 39 F N 4.437 124.683 119.950 0.493 0.000 2.450 39 F HA 0.401 4.927 4.527 -0.002 0.000 0.328 39 F C -1.248 174.791 175.800 0.398 0.000 1.068 39 F CA -2.054 56.202 58.000 0.427 0.000 1.007 39 F CB 0.653 39.942 39.000 0.482 0.000 1.251 39 F HN 0.195 nan 8.300 nan 0.000 0.492 40 P HA 0.175 nan 4.420 nan 0.000 0.226 40 P C -0.597 176.903 177.300 0.333 0.000 1.161 40 P CA 0.758 64.075 63.100 0.360 0.000 0.804 40 P CB 0.666 32.511 31.700 0.242 0.000 0.829 41 A N -0.539 122.422 122.820 0.235 0.000 2.604 41 A HA 0.658 4.976 4.320 -0.002 0.000 0.295 41 A C -3.110 174.235 177.584 -0.399 0.000 1.067 41 A CA -1.477 50.495 52.037 -0.108 0.000 0.683 41 A CB 0.460 19.393 19.000 -0.112 0.000 1.281 41 A HN -0.209 nan 8.150 nan 0.000 0.407 42 P HA 0.464 nan 4.420 nan 0.000 0.275 42 P C -0.461 176.239 177.300 -1.001 0.000 1.228 42 P CA -0.146 61.964 63.100 -1.650 0.000 0.786 42 P CB 1.002 31.458 31.700 -2.073 0.000 0.927 43 V N -1.502 117.899 119.914 -0.856 0.000 3.040 43 V HA 0.525 4.644 4.120 -0.002 0.000 0.312 43 V C -0.637 175.310 176.094 -0.245 0.000 1.115 43 V CA -1.220 60.844 62.300 -0.394 0.000 0.998 43 V CB 1.889 33.592 31.823 -0.200 0.000 1.042 43 V HN 0.172 nan 8.190 nan 0.000 0.433 44 D N 2.527 122.817 120.400 -0.183 0.000 2.412 44 D HA 0.525 5.164 4.640 -0.002 0.000 0.257 44 D C -0.538 175.690 176.300 -0.120 0.000 1.217 44 D CA 0.940 54.869 54.000 -0.118 0.000 0.897 44 D CB 0.400 41.133 40.800 -0.111 0.000 1.132 44 D HN 0.580 nan 8.370 nan 0.000 0.493 45 L N 4.767 125.925 121.223 -0.108 0.000 2.410 45 L HA 0.377 4.715 4.340 -0.002 0.000 0.270 45 L C -1.914 174.827 176.870 -0.214 0.000 0.983 45 L CA -1.543 53.153 54.840 -0.240 0.000 0.822 45 L CB 2.675 44.506 42.059 -0.380 0.000 1.285 45 L HN 0.309 nan 8.230 nan 0.000 0.409 46 P HA 0.196 nan 4.420 nan 0.000 0.248 46 P C 0.004 177.140 177.300 -0.273 0.000 1.708 46 P CA 0.155 63.067 63.100 -0.314 0.000 1.062 46 P CB -0.126 31.390 31.700 -0.306 0.000 1.562 47 Y N -0.053 120.314 120.300 0.113 0.000 2.444 47 Y HA 0.207 4.755 4.550 -0.002 0.000 0.249 47 Y C 0.474 176.393 175.900 0.032 0.000 1.134 47 Y CA -0.588 57.564 58.100 0.086 0.000 1.261 47 Y CB 0.220 38.761 38.460 0.135 0.000 1.143 47 Y HN -0.014 nan 8.280 nan 0.000 0.523 48 E N 1.038 121.326 120.200 0.147 0.000 2.414 48 E HA -0.145 4.204 4.350 -0.002 0.000 0.173 48 E C 0.201 176.746 176.600 -0.091 0.000 1.551 48 E CA 0.248 56.670 56.400 0.038 0.000 0.661 48 E CB -1.131 28.582 29.700 0.023 0.000 1.108 48 E HN 0.630 nan 8.360 nan 0.000 0.365 49 G N -0.177 108.467 108.800 -0.260 0.000 3.211 49 G HA2 0.718 4.677 3.960 -0.002 0.000 0.262 49 G HA3 0.718 4.677 3.960 -0.002 0.000 0.262 49 G C -0.960 173.639 174.900 -0.502 0.000 1.352 49 G CA -0.085 44.648 45.100 -0.611 0.000 1.004 49 G HN 0.333 nan 8.290 nan 0.000 0.559 50 V N -0.053 119.507 119.914 -0.590 0.000 2.483 50 V HA 0.574 4.692 4.120 -0.002 0.000 0.297 50 V C -1.278 174.670 176.094 -0.244 0.000 1.027 50 V CA -1.077 61.049 62.300 -0.290 0.000 0.855 50 V CB 0.860 32.566 31.823 -0.196 0.000 0.995 50 V HN 0.642 nan 8.190 nan 0.000 0.424 51 W N 4.633 125.999 121.300 0.110 0.000 2.181 51 W HA 0.564 5.222 4.660 -0.003 0.000 0.335 51 W C 0.443 177.063 176.519 0.168 0.000 1.310 51 W CA 0.449 57.940 57.345 0.242 0.000 1.226 51 W CB 0.821 30.453 29.460 0.287 0.000 1.155 51 W HN 0.662 nan 8.180 nan 0.000 0.565 52 E N 1.039 121.523 120.200 0.472 0.000 2.423 52 E HA 0.290 4.639 4.350 -0.002 0.000 0.280 52 E C -1.781 174.698 176.600 -0.201 0.000 1.030 52 E CA -0.812 55.609 56.400 0.036 0.000 0.812 52 E CB 1.815 31.424 29.700 -0.152 0.000 1.313 52 E HN 0.416 nan 8.360 nan 0.000 0.456 53 E N 1.109 121.019 120.200 -0.484 0.000 2.293 53 E HA 0.630 4.979 4.350 -0.002 0.000 0.270 53 E C -1.063 175.296 176.600 -0.401 0.000 0.879 53 E CA -0.938 55.038 56.400 -0.707 0.000 0.756 53 E CB 1.695 30.664 29.700 -1.218 0.000 1.208 53 E HN 0.374 nan 8.360 nan 0.000 0.428 58 D N -0.412 119.901 120.400 -0.145 0.000 2.380 58 D HA 0.044 4.683 4.640 -0.002 0.000 0.212 58 D C 0.592 176.755 176.300 -0.228 0.000 1.021 58 D CA 0.320 54.173 54.000 -0.245 0.000 0.884 58 D CB -0.131 40.432 40.800 -0.395 0.000 1.001 58 D HN 0.280 nan 8.370 nan 0.000 0.506 59 W N 1.293 122.598 121.300 0.008 0.000 3.391 59 W HA 0.208 4.866 4.660 -0.003 0.000 0.275 59 W C 1.462 177.991 176.519 0.017 0.000 1.318 59 W CA -0.293 57.055 57.345 0.004 0.000 1.665 59 W CB 0.051 29.497 29.460 -0.024 0.000 1.078 59 W HN -0.054 nan 8.180 nan 0.000 0.732 60 L N -0.985 120.347 121.223 0.181 0.000 2.738 60 L HA 0.110 4.449 4.340 -0.002 0.000 0.178 60 L C 1.615 178.574 176.870 0.148 0.000 1.281 60 L CA 0.270 55.202 54.840 0.154 0.000 0.864 60 L CB -0.662 41.436 42.059 0.064 0.000 1.224 60 L HN -0.363 nan 8.230 nan 0.000 0.520 61 E N 0.603 120.811 120.200 0.013 0.000 2.441 61 E HA 0.055 4.403 4.350 -0.002 0.000 0.210 61 E C 0.652 177.241 176.600 -0.019 0.000 1.306 61 E CA 0.479 56.833 56.400 -0.077 0.000 1.307 61 E CB 0.120 29.713 29.700 -0.177 0.000 1.297 61 E HN 0.395 nan 8.360 nan 0.000 0.440 62 A N -0.569 122.306 122.820 0.092 0.000 1.999 62 A HA 0.076 4.394 4.320 -0.002 0.000 0.200 62 A C 1.697 179.396 177.584 0.191 0.000 1.363 62 A CA 0.023 52.137 52.037 0.128 0.000 0.844 62 A CB -0.744 18.371 19.000 0.192 0.000 0.954 62 A HN 0.568 nan 8.150 nan 0.000 0.481 63 W N 1.628 122.969 121.300 0.068 0.000 2.378 63 W HA -0.117 4.541 4.660 -0.003 0.000 0.313 63 W C 2.097 178.672 176.519 0.092 0.000 1.197 63 W CA 2.014 59.401 57.345 0.070 0.000 1.304 63 W CB -0.161 29.341 29.460 0.070 0.000 1.148 63 W HN 0.225 nan 8.180 nan 0.000 0.494 64 R N 0.005 120.613 120.500 0.180 0.000 2.170 64 R HA -0.185 4.153 4.340 -0.002 0.000 0.242 64 R C 2.177 178.479 176.300 0.004 0.000 1.145 64 R CA 1.594 57.702 56.100 0.013 0.000 0.984 64 R CB -0.360 29.788 30.300 -0.253 0.000 0.869 64 R HN 0.039 nan 8.270 nan 0.000 0.455 65 R N 0.562 121.046 120.500 -0.027 0.000 2.090 65 R HA -0.040 4.298 4.340 -0.002 0.000 0.228 65 R C 0.838 177.165 176.300 0.045 0.000 1.110 65 R CA 1.057 57.168 56.100 0.019 0.000 0.973 65 R CB -0.347 29.955 30.300 0.003 0.000 0.869 65 R HN 0.252 nan 8.270 nan 0.000 0.440 66 D N 0.546 120.930 120.400 -0.026 0.000 2.325 66 D HA 0.068 4.707 4.640 -0.002 0.000 0.234 66 D C 0.046 176.267 176.300 -0.132 0.000 1.122 66 D CA 0.137 54.103 54.000 -0.057 0.000 0.850 66 D CB 0.233 41.001 40.800 -0.053 0.000 0.921 66 D HN 0.044 nan 8.370 nan 0.000 0.513 67 L N 1.162 122.325 121.223 -0.101 0.000 2.264 67 L HA 0.240 4.578 4.340 -0.002 0.000 0.289 67 L C 0.061 176.996 176.870 0.108 0.000 1.044 67 L CA -0.327 54.440 54.840 -0.121 0.000 0.807 67 L CB 1.111 43.036 42.059 -0.224 0.000 1.192 67 L HN -0.393 nan 8.230 nan 0.000 0.425 68 K N 4.534 124.919 120.400 -0.026 0.000 2.208 68 K HA 0.522 4.840 4.320 -0.002 0.000 0.247 68 K C -2.364 174.097 176.600 -0.232 0.000 0.953 68 K CA -1.546 54.660 56.287 -0.135 0.000 0.837 68 K CB 1.089 33.523 32.500 -0.109 0.000 1.131 68 K HN 0.238 nan 8.250 nan 0.000 0.431 69 P HA 0.098 nan 4.420 nan 0.000 0.267 69 P C -1.389 175.644 177.300 -0.444 0.000 1.200 69 P CA -0.308 62.512 63.100 -0.467 0.000 0.772 69 P CB 0.720 32.035 31.700 -0.641 0.000 0.855 70 A N 3.400 125.937 122.820 -0.471 0.000 2.291 70 A HA 0.479 4.797 4.320 -0.002 0.000 0.311 70 A C -0.448 176.887 177.584 -0.416 0.000 1.224 70 A CA -0.680 50.982 52.037 -0.625 0.000 0.821 70 A CB -0.023 18.590 19.000 -0.646 0.000 1.172 70 A HN 0.490 nan 8.150 nan 0.000 0.494 71 L N 2.109 123.134 121.223 -0.330 0.000 2.331 71 L HA 0.511 4.849 4.340 -0.002 0.000 0.278 71 L C 0.692 177.549 176.870 -0.022 0.000 1.106 71 L CA -0.015 54.726 54.840 -0.166 0.000 0.824 71 L CB 1.563 43.577 42.059 -0.076 0.000 1.142 71 L HN 0.795 nan 8.230 nan 0.000 0.443 72 A N 5.240 128.076 122.820 0.027 0.000 3.216 72 A HA 0.520 4.838 4.320 -0.002 0.000 0.321 72 A C -2.506 175.158 177.584 0.134 0.000 1.042 72 A CA -1.289 50.809 52.037 0.101 0.000 0.838 72 A CB 0.075 19.147 19.000 0.120 0.000 1.136 72 A HN 0.365 nan 8.150 nan 0.000 0.483 73 P HA 0.012 nan 4.420 nan 0.000 0.260 73 P C -1.683 175.622 177.300 0.010 0.000 1.172 73 P CA -0.296 62.818 63.100 0.024 0.000 0.760 73 P CB 0.583 32.293 31.700 0.017 0.000 0.773 74 P HA 0.012 nan 4.420 nan 0.000 0.236 74 P C -0.102 177.020 177.300 -0.297 0.000 1.177 74 P CA 0.620 63.564 63.100 -0.260 0.000 0.773 74 P CB 0.274 31.727 31.700 -0.412 0.000 0.878 75 F N -0.244 119.679 119.950 -0.044 0.000 2.378 75 F HA 0.373 4.898 4.527 -0.003 0.000 0.325 75 F C 0.773 176.483 175.800 -0.151 0.000 1.097 75 F CA -0.923 57.029 58.000 -0.081 0.000 1.079 75 F CB 1.146 40.103 39.000 -0.070 0.000 1.240 75 F HN -0.356 nan 8.300 nan 0.000 0.519 76 V N 3.322 123.214 119.914 -0.036 0.000 2.540 76 V HA 0.531 4.650 4.120 -0.002 0.000 0.302 76 V C -1.127 174.806 176.094 -0.269 0.000 1.035 76 V CA -0.733 61.373 62.300 -0.324 0.000 0.873 76 V CB 1.952 33.288 31.823 -0.812 0.000 0.992 76 V HN 0.495 nan 8.190 nan 0.000 0.428 77 V N 8.278 128.029 119.914 -0.272 0.000 2.364 77 V HA 0.464 4.582 4.120 -0.002 0.000 0.272 77 V C -0.115 175.835 176.094 -0.239 0.000 1.036 77 V CA -0.276 61.899 62.300 -0.209 0.000 0.880 77 V CB 1.049 32.786 31.823 -0.143 0.000 0.991 77 V HN 0.671 nan 8.190 nan 0.000 0.460 78 L N 4.425 125.533 121.223 -0.192 0.000 2.346 78 L HA 0.788 5.127 4.340 -0.002 0.000 0.276 78 L C 0.581 177.308 176.870 -0.237 0.000 1.006 78 L CA -0.553 54.215 54.840 -0.121 0.000 0.817 78 L CB 1.758 43.751 42.059 -0.110 0.000 1.272 78 L HN 0.678 nan 8.230 nan 0.000 0.421 79 A N 3.676 126.205 122.820 -0.485 0.000 2.406 79 A HA 0.374 4.692 4.320 -0.002 0.000 0.243 79 A C -1.711 175.357 177.584 -0.858 0.000 1.082 79 A CA -0.929 50.503 52.037 -1.008 0.000 0.786 79 A CB -0.147 17.577 19.000 -2.126 0.000 1.029 79 A HN 0.661 nan 8.150 nan 0.000 0.495 80 P HA -0.120 nan 4.420 nan 0.000 0.223 80 P C 0.666 177.924 177.300 -0.070 0.000 1.144 80 P CA 1.708 64.699 63.100 -0.181 0.000 0.783 80 P CB -0.019 31.694 31.700 0.022 0.000 0.771 81 W N -2.640 118.586 121.300 -0.123 0.000 3.278 81 W HA 0.263 4.922 4.660 -0.002 0.000 0.308 81 W C 0.234 176.757 176.519 0.007 0.000 1.253 81 W CA -0.396 56.907 57.345 -0.069 0.000 1.759 81 W CB -1.583 27.826 29.460 -0.085 0.000 1.093 81 W HN -0.061 nan 8.180 nan 0.000 0.648 82 H N 1.567 120.508 119.070 -0.216 0.000 2.610 82 H HA 0.330 4.884 4.556 -0.003 0.000 0.336 82 H C 0.511 175.863 175.328 0.040 0.000 1.087 82 H CA 0.305 56.299 56.048 -0.091 0.000 1.405 82 H CB 1.185 30.826 29.762 -0.201 0.000 1.460 82 H HN -0.092 nan 8.280 nan 0.000 0.538 83 T N 1.025 115.725 114.554 0.243 0.000 2.859 83 T HA 0.274 4.622 4.350 -0.002 0.000 0.281 83 T C -0.846 173.999 174.700 0.241 0.000 1.005 83 T CA -1.005 61.208 62.100 0.187 0.000 1.025 83 T CB 1.574 70.512 68.868 0.116 0.000 0.977 83 T HN 0.644 nan 8.240 nan 0.000 0.458 84 W N 3.710 125.003 121.300 -0.011 0.000 3.775 84 W HA 0.351 5.009 4.660 -0.002 0.000 0.315 84 W C -1.608 174.897 176.519 -0.022 0.000 1.169 84 W CA -0.747 56.578 57.345 -0.034 0.000 1.266 84 W CB 1.803 31.233 29.460 -0.050 0.000 1.269 84 W HN 0.998 nan 8.180 nan 0.000 0.471 85 E N 4.649 124.636 120.200 -0.355 0.000 2.212 85 E HA 0.883 5.231 4.350 -0.002 0.000 0.270 85 E C 0.230 176.711 176.600 -0.198 0.000 0.956 85 E CA 0.070 56.370 56.400 -0.166 0.000 0.825 85 E CB 2.338 31.959 29.700 -0.131 0.000 1.167 85 E HN 0.674 nan 8.360 nan 0.000 0.400 86 G N 0.732 109.530 108.800 -0.004 0.000 2.384 86 G HA2 0.357 4.315 3.960 -0.002 0.000 0.150 86 G HA3 0.357 4.315 3.960 -0.002 0.000 0.150 86 G C -0.385 174.561 174.900 0.075 0.000 1.269 86 G CA 0.045 45.158 45.100 0.021 0.000 1.094 86 G HN 1.133 nan 8.290 nan 0.000 0.467 87 A N -0.421 122.453 122.820 0.090 0.000 2.585 87 A HA 0.669 4.987 4.320 -0.002 0.000 0.266 87 A C 0.441 178.055 177.584 0.050 0.000 1.178 87 A CA 0.708 52.778 52.037 0.055 0.000 0.966 87 A CB 0.158 19.170 19.000 0.019 0.000 1.170 87 A HN 0.515 nan 8.150 nan 0.000 0.558 88 E N -0.258 120.008 120.200 0.110 0.000 2.422 88 E HA 0.287 4.636 4.350 -0.002 0.000 0.260 88 E C -0.486 176.107 176.600 -0.011 0.000 1.108 88 E CA 0.305 56.726 56.400 0.035 0.000 0.943 88 E CB 0.594 30.327 29.700 0.054 0.000 0.961 88 E HN 0.416 nan 8.360 nan 0.000 0.443 89 I N 4.365 124.877 120.570 -0.095 0.000 2.337 89 I HA 0.166 4.334 4.170 -0.002 0.000 0.291 89 I C -1.950 174.210 176.117 0.072 0.000 1.046 89 I CA -1.925 59.344 61.300 -0.052 0.000 1.324 89 I CB 0.616 38.496 38.000 -0.201 0.000 1.409 89 I HN 0.258 nan 8.210 nan 0.000 0.494 90 P HA 0.226 nan 4.420 nan 0.000 0.278 90 P C -1.052 176.280 177.300 0.053 0.000 1.238 90 P CA -0.442 62.667 63.100 0.016 0.000 0.794 90 P CB 1.540 33.247 31.700 0.012 0.000 0.955 91 L N 3.335 124.554 121.223 -0.007 0.000 2.427 91 L HA 0.243 4.581 4.340 -0.002 0.000 0.264 91 L C -0.376 176.453 176.870 -0.069 0.000 0.989 91 L CA -0.686 54.139 54.840 -0.025 0.000 0.865 91 L CB 1.453 43.471 42.059 -0.068 0.000 1.209 91 L HN 0.086 nan 8.230 nan 0.000 0.430 92 V N 5.265 125.147 119.914 -0.053 0.000 2.389 92 V HA 0.409 4.527 4.120 -0.002 0.000 0.264 92 V C 0.155 176.199 176.094 -0.083 0.000 1.049 92 V CA -0.193 62.060 62.300 -0.079 0.000 0.932 92 V CB 0.999 32.789 31.823 -0.055 0.000 1.011 92 V HN 0.345 nan 8.190 nan 0.000 0.475 93 I N 3.863 124.362 120.570 -0.118 0.000 2.447 93 I HA 0.359 4.527 4.170 -0.002 0.000 0.287 93 I C 0.113 176.164 176.117 -0.109 0.000 1.023 93 I CA -1.040 60.201 61.300 -0.099 0.000 1.083 93 I CB 1.727 39.673 38.000 -0.090 0.000 1.245 93 I HN 0.596 nan 8.210 nan 0.000 0.434 94 E N 8.367 128.532 120.200 -0.058 0.000 2.406 94 E HA 0.131 4.479 4.350 -0.002 0.000 0.258 94 E C -1.779 174.845 176.600 0.039 0.000 1.043 94 E CA -0.802 55.596 56.400 -0.003 0.000 0.929 94 E CB 0.786 30.506 29.700 0.033 0.000 0.969 94 E HN 0.258 nan 8.360 nan 0.000 0.462 95 P HA 0.102 nan 4.420 nan 0.000 0.263 95 P C 0.224 177.675 177.300 0.252 0.000 1.386 95 P CA 0.044 63.270 63.100 0.210 0.000 0.797 95 P CB 0.080 31.982 31.700 0.337 0.000 1.381 103 H N 0.205 119.265 119.070 -0.016 0.000 2.507 103 H HA 0.257 4.811 4.556 -0.003 0.000 0.271 103 H C -0.223 175.093 175.328 -0.020 0.000 1.224 103 H CA -0.409 55.619 56.048 -0.033 0.000 1.000 103 H CB -0.284 29.449 29.762 -0.047 0.000 1.663 103 H HN 0.460 nan 8.280 nan 0.000 0.548 104 H N 1.088 120.071 119.070 -0.146 0.000 2.615 104 H HA -0.041 4.513 4.556 -0.003 0.000 0.363 104 H C 0.657 175.792 175.328 -0.320 0.000 1.148 104 H CA 0.343 56.238 56.048 -0.256 0.000 1.401 104 H CB 1.297 30.896 29.762 -0.273 0.000 1.461 104 H HN 0.558 nan 8.280 nan 0.000 0.588 105 E N 1.061 120.866 120.200 -0.659 0.000 2.114 105 E HA -0.218 4.130 4.350 -0.002 0.000 0.199 105 E C 2.096 178.614 176.600 -0.137 0.000 1.008 105 E CA 2.630 58.823 56.400 -0.345 0.000 0.810 105 E CB -0.096 29.457 29.700 -0.244 0.000 0.739 105 E HN 0.807 nan 8.360 nan 0.000 0.456 106 T N -2.404 112.112 114.554 -0.063 0.000 2.857 106 T HA -0.108 4.240 4.350 -0.002 0.000 0.266 106 T C 2.032 176.702 174.700 -0.051 0.000 1.048 106 T CA 1.526 63.589 62.100 -0.061 0.000 1.139 106 T CB -0.743 68.007 68.868 -0.196 0.000 0.874 106 T HN 0.024 nan 8.240 nan 0.000 0.455 107 T N 2.099 116.622 114.554 -0.052 0.000 2.684 107 T HA -0.106 4.242 4.350 -0.002 0.000 0.267 107 T C 2.195 176.868 174.700 -0.045 0.000 1.036 107 T CA 1.454 63.520 62.100 -0.056 0.000 1.148 107 T CB -0.296 68.546 68.868 -0.044 0.000 0.863 107 T HN 0.449 nan 8.240 nan 0.000 0.436 108 R N 0.705 121.185 120.500 -0.034 0.000 2.083 108 R HA -0.033 4.305 4.340 -0.002 0.000 0.237 108 R C 2.568 178.876 176.300 0.015 0.000 1.137 108 R CA 1.227 57.329 56.100 0.004 0.000 0.951 108 R CB -0.887 29.412 30.300 -0.002 0.000 0.851 108 R HN 0.378 nan 8.270 nan 0.000 0.434 109 L N 0.394 121.622 121.223 0.009 0.000 2.012 109 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 109 L C 2.788 179.675 176.870 0.027 0.000 1.073 109 L CA 1.489 56.347 54.840 0.030 0.000 0.748 109 L CB -0.682 41.403 42.059 0.043 0.000 0.891 109 L HN 0.267 nan 8.230 nan 0.000 0.431 110 A N -0.050 122.770 122.820 0.000 0.000 1.898 110 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 110 A C 2.258 179.836 177.584 -0.011 0.000 1.181 110 A CA 1.276 53.306 52.037 -0.012 0.000 0.620 110 A CB -0.655 18.321 19.000 -0.041 0.000 0.819 110 A HN 0.333 nan 8.150 nan 0.000 0.442 111 L N -1.004 120.192 121.223 -0.045 0.000 2.012 111 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 111 L C 2.610 179.568 176.870 0.148 0.000 1.073 111 L CA 1.834 56.631 54.840 -0.072 0.000 0.748 111 L CB -0.441 41.488 42.059 -0.218 0.000 0.891 111 L HN 0.237 nan 8.230 nan 0.000 0.431 112 K N 0.106 120.585 120.400 0.132 0.000 2.044 112 K HA -0.193 4.125 4.320 -0.002 0.000 0.210 112 K C 2.095 178.762 176.600 0.112 0.000 1.049 112 K CA 1.783 58.148 56.287 0.130 0.000 0.927 112 K CB -0.498 32.052 32.500 0.083 0.000 0.713 112 K HN 0.334 nan 8.250 nan 0.000 0.443 113 A N 0.138 123.025 122.820 0.112 0.000 1.968 113 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 113 A C 2.105 179.808 177.584 0.198 0.000 1.169 113 A CA 0.960 53.100 52.037 0.172 0.000 0.638 113 A CB -0.494 18.610 19.000 0.174 0.000 0.812 113 A HN 0.197 nan 8.150 nan 0.000 0.446 114 L N -0.651 120.659 121.223 0.144 0.000 2.042 114 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 114 L C 3.077 180.041 176.870 0.156 0.000 1.076 114 L CA 1.165 56.089 54.840 0.140 0.000 0.749 114 L CB -0.430 41.691 42.059 0.104 0.000 0.893 114 L HN 0.447 nan 8.230 nan 0.000 0.432 115 A N -0.330 122.600 122.820 0.184 0.000 1.898 115 A HA -0.181 4.137 4.320 -0.002 0.000 0.216 115 A C 2.394 179.983 177.584 0.008 0.000 1.181 115 A CA 1.283 53.387 52.037 0.112 0.000 0.620 115 A CB -0.419 18.639 19.000 0.097 0.000 0.819 115 A HN 0.283 nan 8.150 nan 0.000 0.442 116 R N -1.413 119.059 120.500 -0.046 0.000 2.073 116 R HA -0.100 4.239 4.340 -0.002 0.000 0.234 116 R C 1.974 178.112 176.300 -0.269 0.000 1.134 116 R CA 1.601 57.574 56.100 -0.213 0.000 0.952 116 R CB -0.333 29.727 30.300 -0.400 0.000 0.850 116 R HN 0.658 nan 8.270 nan 0.000 0.433 117 H N -0.828 118.256 119.070 0.025 0.000 2.553 117 H HA 0.073 4.627 4.556 -0.003 0.000 0.276 117 H C 0.361 175.705 175.328 0.027 0.000 0.979 117 H CA -0.075 55.985 56.048 0.021 0.000 1.268 117 H CB 0.087 29.857 29.762 0.013 0.000 1.450 117 H HN 0.000 nan 8.280 nan 0.000 0.527 118 L N 1.733 123.032 121.223 0.127 0.000 2.426 118 L HA 0.226 4.564 4.340 -0.002 0.000 0.271 118 L C 0.107 177.016 176.870 0.064 0.000 1.169 118 L CA 0.111 55.008 54.840 0.095 0.000 0.836 118 L CB 0.510 42.625 42.059 0.093 0.000 1.112 118 L HN -0.075 nan 8.230 nan 0.000 0.465 119 R N 4.463 124.999 120.500 0.059 0.000 2.561 119 R HA 0.503 4.841 4.340 -0.002 0.000 0.297 119 R C -2.461 173.862 176.300 0.039 0.000 0.969 119 R CA -1.857 54.269 56.100 0.043 0.000 0.879 119 R CB 1.708 32.035 30.300 0.044 0.000 1.178 119 R HN 0.437 nan 8.270 nan 0.000 0.445 120 P HA 0.037 nan 4.420 nan 0.000 0.262 120 P C 0.343 177.660 177.300 0.027 0.000 1.182 120 P CA 1.048 64.164 63.100 0.027 0.000 0.761 120 P CB 0.829 32.540 31.700 0.018 0.000 0.795 121 G N 2.158 110.975 108.800 0.029 0.000 2.213 121 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.236 121 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.236 121 G C 0.009 174.931 174.900 0.037 0.000 0.991 121 G CA -0.380 44.737 45.100 0.028 0.000 0.629 121 G HN 0.491 nan 8.290 nan 0.000 0.517 122 D N 1.499 121.926 120.400 0.046 0.000 2.488 122 D HA 0.381 5.019 4.640 -0.002 0.000 0.238 122 D C 0.769 177.115 176.300 0.077 0.000 1.138 122 D CA 0.495 54.532 54.000 0.063 0.000 0.873 122 D CB 0.586 41.428 40.800 0.070 0.000 1.183 122 D HN 0.370 nan 8.370 nan 0.000 0.458 123 K N 1.151 121.614 120.400 0.105 0.000 2.276 123 K HA 0.346 4.665 4.320 -0.002 0.000 0.285 123 K C -0.696 176.064 176.600 0.267 0.000 1.062 123 K CA -0.537 55.855 56.287 0.175 0.000 0.918 123 K CB 1.103 33.695 32.500 0.155 0.000 1.055 123 K HN 0.111 nan 8.250 nan 0.000 0.477 124 V N 4.629 124.653 119.914 0.185 0.000 2.435 124 V HA 0.269 4.387 4.120 -0.002 0.000 0.290 124 V C -0.714 175.297 176.094 -0.138 0.000 1.030 124 V CA -1.015 61.314 62.300 0.048 0.000 0.881 124 V CB 1.373 33.197 31.823 0.000 0.000 0.983 124 V HN 0.510 nan 8.190 nan 0.000 0.445 125 L N 4.287 125.266 121.223 -0.408 0.000 2.287 125 L HA 0.625 4.963 4.340 -0.002 0.000 0.287 125 L C -0.553 176.127 176.870 -0.316 0.000 1.022 125 L CA -0.027 54.440 54.840 -0.621 0.000 0.814 125 L CB 1.293 42.664 42.059 -1.148 0.000 1.217 125 L HN 0.725 nan 8.230 nan 0.000 0.420 126 D N 4.526 124.795 120.400 -0.218 0.000 2.427 126 D HA 0.266 4.904 4.640 -0.002 0.000 0.226 126 D C -1.134 175.109 176.300 -0.094 0.000 1.076 126 D CA -0.293 53.633 54.000 -0.124 0.000 0.849 126 D CB 0.858 41.621 40.800 -0.062 0.000 1.052 126 D HN 0.409 nan 8.370 nan 0.000 0.515 127 L N 3.975 125.146 121.223 -0.087 0.000 2.265 127 L HA 0.564 4.902 4.340 -0.002 0.000 0.288 127 L C 1.042 177.902 176.870 -0.017 0.000 1.058 127 L CA 0.463 55.276 54.840 -0.044 0.000 0.809 127 L CB 0.842 42.883 42.059 -0.030 0.000 1.179 127 L HN 0.688 nan 8.230 nan 0.000 0.429 128 G N 2.602 111.400 108.800 -0.002 0.000 2.291 128 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.271 128 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.271 128 G C 0.768 175.663 174.900 -0.008 0.000 1.099 128 G CA 0.542 45.640 45.100 -0.004 0.000 0.919 128 G HN 0.811 nan 8.290 nan 0.000 0.496 129 T N -0.754 113.806 114.554 0.011 0.000 2.881 129 T HA 0.300 4.648 4.350 -0.002 0.000 0.270 129 T C 2.529 177.219 174.700 -0.018 0.000 1.068 129 T CA 2.703 64.819 62.100 0.028 0.000 1.131 129 T CB -0.559 68.393 68.868 0.140 0.000 0.871 129 T HN 2.416 nan 8.240 nan 0.000 0.479 130 G N 0.551 109.325 108.800 -0.044 0.000 2.591 130 G HA2 -0.396 3.562 3.960 -0.002 0.000 0.298 130 G HA3 -0.396 3.562 3.960 -0.002 0.000 0.298 130 G C 1.268 176.094 174.900 -0.123 0.000 1.195 130 G CA 1.462 46.519 45.100 -0.072 0.000 0.989 130 G HN 1.155 nan 8.290 nan 0.000 0.551 131 S N 0.789 116.421 115.700 -0.114 0.000 2.462 131 S HA 0.223 4.691 4.470 -0.002 0.000 0.243 131 S C 2.643 177.130 174.600 -0.188 0.000 1.003 131 S CA 1.907 60.022 58.200 -0.140 0.000 0.970 131 S CB -0.511 62.635 63.200 -0.091 0.000 0.762 131 S HN 2.891 nan 8.310 nan 0.000 0.510 132 G N -0.366 108.352 108.800 -0.137 0.000 2.157 132 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.248 132 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.248 132 G C 0.692 175.626 174.900 0.057 0.000 0.979 132 G CA 0.457 45.542 45.100 -0.024 0.000 0.650 132 G HN 0.946 nan 8.290 nan 0.000 0.529 133 V N 0.763 120.660 119.914 -0.029 0.000 2.332 133 V HA -0.132 3.986 4.120 -0.002 0.000 0.248 133 V C 2.708 178.748 176.094 -0.091 0.000 1.055 133 V CA 2.858 65.119 62.300 -0.065 0.000 1.038 133 V CB -0.245 31.520 31.823 -0.098 0.000 0.651 133 V HN 0.539 nan 8.190 nan 0.000 0.450 134 L N -0.114 121.064 121.223 -0.075 0.000 2.156 134 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 134 L C 2.716 179.550 176.870 -0.060 0.000 1.095 134 L CA 1.381 56.160 54.840 -0.101 0.000 0.770 134 L CB -0.843 41.167 42.059 -0.081 0.000 0.914 134 L HN 0.410 nan 8.230 nan 0.000 0.439 135 A N 0.196 123.021 122.820 0.009 0.000 1.968 135 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 135 A C 2.203 179.792 177.584 0.008 0.000 1.169 135 A CA 0.999 53.036 52.037 -0.001 0.000 0.638 135 A CB -0.428 18.576 19.000 0.006 0.000 0.812 135 A HN 0.308 nan 8.150 nan 0.000 0.446 136 I N -0.242 120.359 120.570 0.051 0.000 2.163 136 I HA -0.249 3.919 4.170 -0.002 0.000 0.240 136 I C 3.006 179.126 176.117 0.006 0.000 1.081 136 I CA 0.983 62.309 61.300 0.043 0.000 1.353 136 I CB -0.397 37.637 38.000 0.056 0.000 1.054 136 I HN 0.334 nan 8.210 nan 0.000 0.407 137 A N 0.941 123.710 122.820 -0.085 0.000 1.903 137 A HA -0.314 4.005 4.320 -0.002 0.000 0.219 137 A C 2.528 180.154 177.584 0.069 0.000 1.191 137 A CA 2.452 54.402 52.037 -0.144 0.000 0.638 137 A CB -1.113 17.532 19.000 -0.593 0.000 0.823 137 A HN 0.472 nan 8.150 nan 0.000 0.451 138 A N -0.828 122.003 122.820 0.018 0.000 1.940 138 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 138 A C 1.957 179.578 177.584 0.060 0.000 1.176 138 A CA 1.678 53.746 52.037 0.052 0.000 0.631 138 A CB -0.437 18.568 19.000 0.009 0.000 0.814 138 A HN 0.572 nan 8.150 nan 0.000 0.446 139 E N -0.048 120.176 120.200 0.040 0.000 2.152 139 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 139 E C 1.820 178.456 176.600 0.060 0.000 0.983 139 E CA 0.909 57.330 56.400 0.034 0.000 0.818 139 E CB -0.189 29.520 29.700 0.014 0.000 0.758 139 E HN 0.617 nan 8.360 nan 0.000 0.467 140 K N 0.410 120.869 120.400 0.098 0.000 2.217 140 K HA 0.001 4.319 4.320 -0.002 0.000 0.202 140 K C 1.982 178.645 176.600 0.105 0.000 1.051 140 K CA 0.461 56.819 56.287 0.118 0.000 0.952 140 K CB 0.066 32.678 32.500 0.187 0.000 0.736 140 K HN 0.085 nan 8.250 nan 0.000 0.453 141 L N -0.463 120.839 121.223 0.132 0.000 2.591 141 L HA 0.105 4.444 4.340 -0.002 0.000 0.228 141 L C 1.004 177.906 176.870 0.052 0.000 1.133 141 L CA 0.356 55.245 54.840 0.082 0.000 0.880 141 L CB 0.309 42.445 42.059 0.129 0.000 1.033 141 L HN 0.350 nan 8.230 nan 0.000 0.450 142 G N -0.508 108.323 108.800 0.051 0.000 2.138 142 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.193 142 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.193 142 G C 0.383 175.304 174.900 0.035 0.000 0.998 142 G CA -0.370 44.751 45.100 0.035 0.000 0.668 142 G HN 0.478 nan 8.290 nan 0.000 0.516 143 G N -0.655 108.169 108.800 0.041 0.000 2.535 143 G HA2 0.620 4.578 3.960 -0.002 0.000 0.303 143 G HA3 0.620 4.578 3.960 -0.002 0.000 0.303 143 G C -0.463 174.452 174.900 0.024 0.000 1.237 143 G CA -0.673 44.450 45.100 0.038 0.000 0.986 143 G HN 0.279 nan 8.290 nan 0.000 0.494 144 K N -0.051 120.366 120.400 0.028 0.000 2.425 144 K HA 0.611 4.929 4.320 -0.002 0.000 0.259 144 K C -0.200 176.408 176.600 0.012 0.000 0.978 144 K CA -0.110 56.184 56.287 0.011 0.000 0.883 144 K CB 1.696 34.207 32.500 0.018 0.000 1.110 144 K HN 0.624 nan 8.250 nan 0.000 0.436 145 A N 2.941 125.733 122.820 -0.046 0.000 2.324 145 A HA 0.712 5.031 4.320 -0.002 0.000 0.330 145 A C -1.421 176.057 177.584 -0.176 0.000 1.165 145 A CA -0.671 51.312 52.037 -0.090 0.000 0.813 145 A CB 0.651 19.585 19.000 -0.111 0.000 1.197 145 A HN 0.603 nan 8.150 nan 0.000 0.484 146 L N 2.181 123.302 121.223 -0.170 0.000 2.325 146 L HA 0.755 5.094 4.340 -0.002 0.000 0.281 146 L C 0.233 176.951 176.870 -0.253 0.000 1.004 146 L CA 0.014 54.706 54.840 -0.246 0.000 0.823 146 L CB 1.609 43.597 42.059 -0.118 0.000 1.236 146 L HN 0.733 nan 8.230 nan 0.000 0.415 147 G N 4.653 113.279 108.800 -0.290 0.000 2.356 147 G HA2 0.609 4.567 3.960 -0.002 0.000 0.322 147 G HA3 0.609 4.567 3.960 -0.002 0.000 0.322 147 G C -1.085 173.864 174.900 0.081 0.000 1.125 147 G CA -0.299 44.795 45.100 -0.009 0.000 0.885 147 G HN 0.859 nan 8.290 nan 0.000 0.467 148 V N -0.399 119.548 119.914 0.054 0.000 2.914 148 V HA 0.864 4.982 4.120 -0.002 0.000 0.314 148 V C -1.077 175.052 176.094 0.058 0.000 1.084 148 V CA -1.143 61.194 62.300 0.061 0.000 0.963 148 V CB 2.302 34.145 31.823 0.034 0.000 1.025 148 V HN 0.667 nan 8.190 nan 0.000 0.432 149 D N 0.927 121.358 120.400 0.052 0.000 2.654 149 D HA 0.391 5.029 4.640 -0.002 0.000 0.231 149 D C 0.349 176.664 176.300 0.025 0.000 1.239 149 D CA -0.294 53.723 54.000 0.028 0.000 0.790 149 D CB 2.577 43.385 40.800 0.012 0.000 1.480 149 D HN 0.741 nan 8.370 nan 0.000 0.442 150 I N -1.330 119.251 120.570 0.018 0.000 3.578 150 I HA 0.266 4.435 4.170 -0.002 0.000 0.295 150 I C 0.388 176.511 176.117 0.010 0.000 1.280 150 I CA 0.075 61.386 61.300 0.019 0.000 1.347 150 I CB 0.209 38.221 38.000 0.019 0.000 1.051 150 I HN -0.015 nan 8.210 nan 0.000 0.460 151 D N 3.773 124.174 120.400 0.002 0.000 2.411 151 D HA 0.218 4.856 4.640 -0.002 0.000 0.225 151 D C -1.458 174.837 176.300 -0.009 0.000 1.156 151 D CA -2.673 51.323 54.000 -0.007 0.000 0.874 151 D CB 1.343 42.133 40.800 -0.016 0.000 1.034 151 D HN 0.100 nan 8.370 nan 0.000 0.502 152 P HA -0.106 nan 4.420 nan 0.000 0.228 152 P C 1.374 178.665 177.300 -0.013 0.000 1.151 152 P CA 0.475 63.575 63.100 -0.001 0.000 0.770 152 P CB 0.292 31.996 31.700 0.006 0.000 0.786 153 M N -0.366 119.222 119.600 -0.019 0.000 2.447 153 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 153 M C 2.041 178.314 176.300 -0.044 0.000 1.095 153 M CA 1.034 56.318 55.300 -0.027 0.000 1.125 153 M CB -0.961 31.625 32.600 -0.023 0.000 1.389 153 M HN -0.074 nan 8.290 nan 0.000 0.459 154 V N -2.478 117.403 119.914 -0.055 0.000 2.871 154 V HA -0.113 4.005 4.120 -0.002 0.000 0.256 154 V C 2.044 178.056 176.094 -0.136 0.000 1.082 154 V CA 0.883 63.130 62.300 -0.088 0.000 1.105 154 V CB -1.125 30.645 31.823 -0.088 0.000 0.713 154 V HN 0.330 nan 8.190 nan 0.000 0.473 155 L N 0.080 121.237 121.223 -0.109 0.000 2.046 155 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 155 L C 0.260 177.031 176.870 -0.165 0.000 1.077 155 L CA 1.670 56.423 54.840 -0.146 0.000 0.747 155 L CB -2.097 39.944 42.059 -0.030 0.000 0.896 155 L HN 0.332 nan 8.230 nan 0.000 0.432 156 P HA -0.203 nan 4.420 nan 0.000 0.218 156 P C 1.489 178.725 177.300 -0.107 0.000 1.148 156 P CA 1.083 64.139 63.100 -0.074 0.000 0.822 156 P CB 0.071 31.747 31.700 -0.041 0.000 0.784 157 Q N 0.057 119.781 119.800 -0.126 0.000 2.119 157 Q HA -0.094 4.244 4.340 -0.002 0.000 0.201 157 Q C 1.987 177.857 176.000 -0.217 0.000 0.972 157 Q CA 1.885 57.609 55.803 -0.132 0.000 0.847 157 Q CB -1.176 27.500 28.738 -0.103 0.000 0.903 157 Q HN 0.114 nan 8.270 nan 0.000 0.433 158 A N 0.907 123.496 122.820 -0.386 0.000 1.897 158 A HA -0.179 4.139 4.320 -0.002 0.000 0.215 158 A C 1.873 179.076 177.584 -0.636 0.000 1.181 158 A CA 1.488 53.091 52.037 -0.724 0.000 0.620 158 A CB -0.695 17.472 19.000 -1.388 0.000 0.821 158 A HN 0.672 nan 8.150 nan 0.000 0.443 159 E N -0.065 119.899 120.200 -0.394 0.000 2.208 159 E HA 0.057 4.405 4.350 -0.002 0.000 0.193 159 E C 1.924 178.517 176.600 -0.012 0.000 0.988 159 E CA 0.827 57.200 56.400 -0.045 0.000 0.828 159 E CB -0.343 29.417 29.700 0.100 0.000 0.763 159 E HN 0.459 nan 8.360 nan 0.000 0.478 160 A N 2.299 125.083 122.820 -0.059 0.000 1.873 160 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 160 A C 2.031 179.602 177.584 -0.021 0.000 1.186 160 A CA 1.533 53.554 52.037 -0.027 0.000 0.616 160 A CB -0.552 18.429 19.000 -0.032 0.000 0.823 160 A HN 0.161 nan 8.150 nan 0.000 0.442 161 N N 0.682 119.350 118.700 -0.053 0.000 2.069 161 N HA -0.179 4.560 4.740 -0.002 0.000 0.191 161 N C 1.935 177.449 175.510 0.008 0.000 1.031 161 N CA 1.744 54.771 53.050 -0.038 0.000 0.852 161 N CB -0.736 37.707 38.487 -0.075 0.000 1.018 161 N HN 0.465 nan 8.380 nan 0.000 0.423 162 A N 1.314 124.164 122.820 0.051 0.000 1.927 162 A HA -0.222 4.096 4.320 -0.002 0.000 0.220 162 A C 2.197 179.823 177.584 0.070 0.000 1.185 162 A CA 1.844 53.950 52.037 0.116 0.000 0.639 162 A CB -0.549 18.600 19.000 0.249 0.000 0.820 162 A HN 0.313 nan 8.150 nan 0.000 0.451 163 K N -0.713 119.718 120.400 0.052 0.000 2.097 163 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 163 K C 2.037 178.654 176.600 0.030 0.000 1.049 163 K CA 1.428 57.738 56.287 0.039 0.000 0.933 163 K CB -0.153 32.365 32.500 0.031 0.000 0.717 163 K HN 0.444 nan 8.250 nan 0.000 0.442 164 R N 0.436 120.950 120.500 0.022 0.000 2.316 164 R HA 0.014 4.352 4.340 -0.002 0.000 0.202 164 R C 0.826 177.137 176.300 0.018 0.000 1.029 164 R CA 0.561 56.671 56.100 0.016 0.000 1.018 164 R CB -0.032 30.270 30.300 0.004 0.000 0.888 164 R HN 0.230 nan 8.270 nan 0.000 0.471 165 N N -0.373 118.343 118.700 0.026 0.000 2.171 165 N HA 0.034 4.773 4.740 -0.002 0.000 0.212 165 N C 0.451 175.983 175.510 0.036 0.000 1.184 165 N CA 0.586 53.655 53.050 0.031 0.000 0.888 165 N CB 1.592 40.099 38.487 0.034 0.000 1.038 165 N HN 0.252 nan 8.380 nan 0.000 0.517 166 G N 1.669 110.490 108.800 0.034 0.000 2.305 166 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.287 166 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.287 166 G C 0.110 175.030 174.900 0.033 0.000 1.036 166 G CA 1.027 46.147 45.100 0.032 0.000 0.887 166 G HN 0.291 nan 8.290 nan 0.000 0.505 167 V N -4.235 115.702 119.914 0.039 0.000 3.040 167 V HA 0.908 5.026 4.120 -0.002 0.000 0.312 167 V C 0.031 176.147 176.094 0.036 0.000 1.115 167 V CA -1.509 60.810 62.300 0.033 0.000 0.998 167 V CB 2.237 34.081 31.823 0.036 0.000 1.042 167 V HN 0.381 nan 8.190 nan 0.000 0.433 168 R N 2.413 122.920 120.500 0.012 0.000 2.585 168 R HA 0.480 4.818 4.340 -0.002 0.000 0.278 168 R C -2.784 173.472 176.300 -0.073 0.000 1.663 168 R CA -1.481 54.620 56.100 0.001 0.000 1.592 168 R CB 1.360 31.664 30.300 0.007 0.000 1.200 168 R HN 0.751 nan 8.270 nan 0.000 0.611 169 P HA 0.181 nan 4.420 nan 0.000 0.272 169 P C -0.810 176.149 177.300 -0.568 0.000 1.230 169 P CA -0.486 62.401 63.100 -0.355 0.000 0.788 169 P CB 0.877 32.306 31.700 -0.453 0.000 0.949 170 R N 0.640 120.781 120.500 -0.598 0.000 2.486 170 R HA 0.595 4.933 4.340 -0.002 0.000 0.286 170 R C -0.719 175.145 176.300 -0.726 0.000 0.999 170 R CA -0.212 55.598 56.100 -0.482 0.000 0.993 170 R CB 0.287 30.404 30.300 -0.304 0.000 1.084 170 R HN 0.400 nan 8.270 nan 0.000 0.487 171 F N 2.883 122.785 119.950 -0.081 0.000 2.499 171 F HA 0.454 4.980 4.527 -0.001 0.000 0.333 171 F C -0.414 175.342 175.800 -0.073 0.000 1.138 171 F CA -0.628 57.330 58.000 -0.071 0.000 0.945 171 F CB 1.106 40.076 39.000 -0.050 0.000 1.181 171 F HN 0.018 nan 8.300 nan 0.000 0.435 172 L N 2.501 123.772 121.223 0.079 0.000 2.333 172 L HA 0.463 4.801 4.340 -0.002 0.000 0.269 172 L C -0.164 176.745 176.870 0.065 0.000 1.010 172 L CA -0.924 53.938 54.840 0.037 0.000 0.818 172 L CB 2.295 44.334 42.059 -0.034 0.000 1.306 172 L HN 0.563 nan 8.230 nan 0.000 0.430 173 E N 1.366 121.600 120.200 0.058 0.000 2.313 173 E HA 0.556 4.904 4.350 -0.002 0.000 0.276 173 E C -0.329 176.307 176.600 0.061 0.000 1.031 173 E CA 0.031 56.463 56.400 0.052 0.000 0.857 173 E CB 1.264 30.989 29.700 0.041 0.000 1.040 173 E HN 0.757 nan 8.360 nan 0.000 0.408 174 G N 1.985 110.817 108.800 0.054 0.000 2.359 174 G HA2 0.011 3.969 3.960 -0.002 0.000 0.314 174 G HA3 0.011 3.969 3.960 -0.002 0.000 0.314 174 G C -0.835 174.097 174.900 0.053 0.000 1.364 174 G CA -0.182 44.953 45.100 0.059 0.000 0.978 174 G HN 0.579 nan 8.290 nan 0.000 0.615 175 S N -1.555 114.176 115.700 0.052 0.000 2.505 175 S HA 0.578 5.047 4.470 -0.002 0.000 0.273 175 S C 1.786 176.424 174.600 0.065 0.000 1.123 175 S CA 0.430 58.658 58.200 0.047 0.000 1.006 175 S CB 0.792 64.012 63.200 0.034 0.000 1.243 175 S HN 1.592 nan 8.310 nan 0.000 0.498 176 L N 2.029 123.292 121.223 0.068 0.000 2.043 176 L HA -0.058 4.281 4.340 -0.002 0.000 0.212 176 L C 2.424 179.359 176.870 0.108 0.000 1.075 176 L CA 2.066 56.962 54.840 0.094 0.000 0.752 176 L CB -1.350 40.772 42.059 0.105 0.000 0.891 176 L HN 0.656 nan 8.230 nan 0.000 0.432 177 E N -0.358 119.892 120.200 0.084 0.000 2.085 177 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 177 E C 2.144 178.806 176.600 0.103 0.000 0.994 177 E CA 1.391 57.838 56.400 0.079 0.000 0.801 177 E CB -0.362 29.368 29.700 0.051 0.000 0.743 177 E HN 0.627 nan 8.360 nan 0.000 0.453 178 A N 1.216 124.107 122.820 0.118 0.000 1.972 178 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 178 A C 2.328 180.084 177.584 0.285 0.000 1.169 178 A CA 1.840 53.978 52.037 0.168 0.000 0.635 178 A CB -0.334 18.755 19.000 0.148 0.000 0.810 178 A HN 0.264 nan 8.150 nan 0.000 0.446 179 A N -0.386 122.596 122.820 0.270 0.000 2.021 179 A HA 0.178 4.496 4.320 -0.002 0.000 0.216 179 A C 2.037 179.926 177.584 0.509 0.000 1.163 179 A CA 0.909 53.193 52.037 0.412 0.000 0.676 179 A CB -0.462 18.661 19.000 0.206 0.000 0.818 179 A HN 0.453 nan 8.150 nan 0.000 0.453 180 L N -0.364 121.040 121.223 0.302 0.000 2.043 180 L HA -0.149 4.189 4.340 -0.002 0.000 0.212 180 L C -0.506 176.387 176.870 0.038 0.000 1.075 180 L CA 1.421 56.393 54.840 0.219 0.000 0.752 180 L CB -1.837 40.297 42.059 0.126 0.000 0.891 180 L HN 0.208 nan 8.230 nan 0.000 0.432 181 P HA -0.187 nan 4.420 nan 0.000 0.221 181 P C 0.923 177.868 177.300 -0.592 0.000 1.141 181 P CA 1.557 64.384 63.100 -0.454 0.000 0.794 181 P CB -0.073 31.182 31.700 -0.741 0.000 0.764 182 F N -2.675 117.283 119.950 0.013 0.000 2.682 182 F HA 0.349 4.874 4.527 -0.003 0.000 0.308 182 F C 1.766 177.323 175.800 -0.405 0.000 1.093 182 F CA -0.352 57.614 58.000 -0.057 0.000 1.244 182 F CB -0.043 39.022 39.000 0.108 0.000 1.052 182 F HN -0.160 nan 8.300 nan 0.000 0.573 183 G N 0.385 108.905 108.800 -0.467 0.000 2.736 183 G HA2 0.453 4.411 3.960 -0.002 0.000 0.229 183 G HA3 0.453 4.411 3.960 -0.002 0.000 0.229 183 G C -2.199 172.457 174.900 -0.407 0.000 1.380 183 G CA -0.997 43.517 45.100 -0.976 0.000 1.040 183 G HN -0.174 nan 8.290 nan 0.000 0.568 184 P HA 0.290 nan 4.420 nan 0.000 0.271 184 P C -1.285 175.765 177.300 -0.416 0.000 1.233 184 P CA 0.060 63.011 63.100 -0.248 0.000 0.789 184 P CB 0.596 32.259 31.700 -0.063 0.000 0.951 185 F N -0.773 119.206 119.950 0.048 0.000 2.523 185 F HA 0.252 4.779 4.527 -0.000 0.000 0.329 185 F C 1.623 177.446 175.800 0.037 0.000 1.061 185 F CA -0.383 57.642 58.000 0.041 0.000 0.967 185 F CB 1.106 40.130 39.000 0.040 0.000 1.218 185 F HN 0.213 nan 8.300 nan 0.000 0.480 186 D N 0.749 121.282 120.400 0.222 0.000 2.271 186 D HA 0.095 4.734 4.640 -0.002 0.000 0.206 186 D C -0.092 176.285 176.300 0.128 0.000 0.967 186 D CA 1.054 55.137 54.000 0.137 0.000 0.867 186 D CB 0.921 41.781 40.800 0.100 0.000 0.960 186 D HN 0.214 nan 8.370 nan 0.000 0.509 187 L N 0.576 121.880 121.223 0.135 0.000 2.445 187 L HA 0.459 4.798 4.340 -0.002 0.000 0.262 187 L C -1.912 174.957 176.870 -0.001 0.000 0.974 187 L CA -0.669 54.208 54.840 0.062 0.000 0.822 187 L CB 2.973 45.060 42.059 0.047 0.000 1.339 187 L HN -0.209 nan 8.230 nan 0.000 0.409 188 L N 4.898 126.078 121.223 -0.071 0.000 2.376 188 L HA 0.725 5.063 4.340 -0.002 0.000 0.275 188 L C -1.418 175.339 176.870 -0.189 0.000 0.987 188 L CA -0.578 54.157 54.840 -0.175 0.000 0.828 188 L CB 1.963 43.883 42.059 -0.232 0.000 1.249 188 L HN 0.475 nan 8.230 nan 0.000 0.409 189 V N 4.739 124.550 119.914 -0.173 0.000 2.680 189 V HA 0.949 5.068 4.120 -0.002 0.000 0.309 189 V C -0.775 175.240 176.094 -0.132 0.000 1.052 189 V CA 0.028 62.245 62.300 -0.139 0.000 0.908 189 V CB 1.840 33.610 31.823 -0.089 0.000 1.001 189 V HN 0.864 nan 8.190 nan 0.000 0.431 190 A N 4.758 127.523 122.820 -0.093 0.000 2.667 190 A HA 0.470 4.789 4.320 -0.002 0.000 0.291 190 A C -0.900 176.744 177.584 0.100 0.000 1.123 190 A CA -0.497 51.538 52.037 -0.003 0.000 0.832 190 A CB 0.575 19.582 19.000 0.012 0.000 1.396 190 A HN 0.789 nan 8.150 nan 0.000 0.401 191 N N 3.329 122.050 118.700 0.035 0.000 2.719 191 N HA 0.516 5.254 4.740 -0.002 0.000 0.243 191 N C -0.037 175.477 175.510 0.007 0.000 1.104 191 N CA 0.057 53.123 53.050 0.028 0.000 0.981 191 N CB -0.217 38.242 38.487 -0.046 0.000 1.290 191 N HN 0.658 nan 8.380 nan 0.000 0.513 192 L N 1.660 122.887 121.223 0.007 0.000 2.726 192 L HA 0.597 4.935 4.340 -0.002 0.000 0.220 192 L C -0.661 176.198 176.870 -0.018 0.000 1.692 192 L CA -0.814 53.938 54.840 -0.146 0.000 2.831 192 L CB 0.142 41.893 42.059 -0.512 0.000 2.626 192 L HN 0.360 nan 8.230 nan 0.000 0.786 193 Y N -3.662 116.439 120.300 -0.332 0.000 2.713 193 Y HA 0.623 5.172 4.550 -0.002 0.000 0.335 193 Y C 0.375 176.206 175.900 -0.115 0.000 1.222 193 Y CA -0.621 57.422 58.100 -0.096 0.000 1.061 193 Y CB 0.827 39.274 38.460 -0.021 0.000 1.314 193 Y HN 0.266 nan 8.280 nan 0.000 0.453 194 A N 0.630 123.584 122.820 0.224 0.000 1.883 194 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 194 A C 1.524 179.155 177.584 0.077 0.000 1.186 194 A CA 2.286 54.435 52.037 0.187 0.000 0.624 194 A CB -0.808 18.306 19.000 0.189 0.000 0.822 194 A HN 0.899 nan 8.150 nan 0.000 0.444 195 E N -0.834 119.441 120.200 0.126 0.000 2.204 195 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 195 E C 1.796 178.327 176.600 -0.115 0.000 0.989 195 E CA 0.916 57.360 56.400 0.074 0.000 0.824 195 E CB -0.188 29.646 29.700 0.223 0.000 0.756 195 E HN 0.515 nan 8.360 nan 0.000 0.477 196 L N -0.091 120.846 121.223 -0.477 0.000 2.102 196 L HA -0.036 4.303 4.340 -0.002 0.000 0.202 196 L C 1.816 178.471 176.870 -0.358 0.000 1.076 196 L CA 1.593 56.094 54.840 -0.565 0.000 0.761 196 L CB -0.433 40.985 42.059 -1.069 0.000 0.921 196 L HN 0.155 nan 8.230 nan 0.000 0.444 197 H N 0.077 119.007 119.070 -0.233 0.000 2.289 197 H HA -0.166 4.389 4.556 -0.002 0.000 0.294 197 H C 2.157 177.372 175.328 -0.188 0.000 1.095 197 H CA 1.629 57.618 56.048 -0.098 0.000 1.256 197 H CB -0.853 28.916 29.762 0.012 0.000 1.359 197 H HN 0.474 nan 8.280 nan 0.000 0.487 198 A N 1.192 124.007 122.820 -0.008 0.000 1.865 198 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 198 A C 2.751 180.267 177.584 -0.113 0.000 1.191 198 A CA 2.299 54.303 52.037 -0.055 0.000 0.623 198 A CB -1.079 17.910 19.000 -0.019 0.000 0.826 198 A HN 0.473 nan 8.150 nan 0.000 0.444 199 A N -1.332 121.413 122.820 -0.124 0.000 1.978 199 A HA -0.019 4.300 4.320 -0.002 0.000 0.220 199 A C 1.919 179.382 177.584 -0.201 0.000 1.170 199 A CA 1.823 53.780 52.037 -0.133 0.000 0.636 199 A CB -0.367 18.567 19.000 -0.110 0.000 0.810 199 A HN 0.415 nan 8.150 nan 0.000 0.448 200 L N -1.386 119.637 121.223 -0.333 0.000 2.477 200 L HA 0.247 4.585 4.340 -0.002 0.000 0.220 200 L C 2.715 179.118 176.870 -0.779 0.000 1.106 200 L CA 0.977 55.484 54.840 -0.553 0.000 0.851 200 L CB -0.868 40.773 42.059 -0.696 0.000 0.994 200 L HN 0.361 nan 8.230 nan 0.000 0.462 201 A N 0.992 123.441 122.820 -0.618 0.000 1.944 201 A HA -0.258 4.061 4.320 -0.002 0.000 0.222 201 A C -0.099 177.448 177.584 -0.061 0.000 1.237 201 A CA 2.616 54.445 52.037 -0.347 0.000 0.668 201 A CB -2.049 16.850 19.000 -0.168 0.000 0.830 201 A HN 0.339 nan 8.150 nan 0.000 0.471 202 P HA -0.109 nan 4.420 nan 0.000 0.216 202 P C 1.533 178.861 177.300 0.046 0.000 1.153 202 P CA 1.171 64.287 63.100 0.025 0.000 0.848 202 P CB -0.141 31.550 31.700 -0.015 0.000 0.787 203 R N -1.477 119.010 120.500 -0.021 0.000 2.148 203 R HA -0.068 4.271 4.340 -0.002 0.000 0.227 203 R C 2.411 178.820 176.300 0.182 0.000 1.103 203 R CA 1.029 57.153 56.100 0.040 0.000 0.983 203 R CB -0.688 29.610 30.300 -0.004 0.000 0.874 203 R HN 0.388 nan 8.270 nan 0.000 0.451 204 Y N 0.120 120.492 120.300 0.120 0.000 2.224 204 Y HA -0.214 4.335 4.550 -0.003 0.000 0.289 204 Y C 2.754 178.862 175.900 0.347 0.000 1.146 204 Y CA 0.512 58.714 58.100 0.170 0.000 1.182 204 Y CB -0.118 38.365 38.460 0.039 0.000 0.983 204 Y HN 0.062 nan 8.280 nan 0.000 0.524 205 R N 1.068 121.891 120.500 0.538 0.000 2.070 205 R HA -0.190 4.149 4.340 -0.002 0.000 0.233 205 R C 1.879 178.257 176.300 0.129 0.000 1.137 205 R CA 1.915 58.152 56.100 0.228 0.000 0.945 205 R CB -0.200 30.100 30.300 0.000 0.000 0.845 205 R HN 0.421 nan 8.270 nan 0.000 0.430 206 E N -0.213 120.062 120.200 0.126 0.000 2.118 206 E HA -0.201 4.147 4.350 -0.002 0.000 0.195 206 E C 1.800 178.480 176.600 0.133 0.000 0.992 206 E CA 1.204 57.661 56.400 0.096 0.000 0.804 206 E CB -0.107 29.639 29.700 0.078 0.000 0.741 206 E HN 0.452 nan 8.360 nan 0.000 0.458 207 A N 0.654 123.599 122.820 0.209 0.000 2.066 207 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 207 A C 1.066 178.822 177.584 0.286 0.000 1.157 207 A CA 0.596 52.801 52.037 0.280 0.000 0.670 207 A CB -0.033 19.158 19.000 0.318 0.000 0.804 207 A HN 0.052 nan 8.150 nan 0.000 0.453 208 L N 0.424 121.776 121.223 0.215 0.000 2.334 208 L HA 0.439 4.778 4.340 -0.002 0.000 0.276 208 L C 0.094 177.024 176.870 0.100 0.000 1.014 208 L CA -1.200 53.751 54.840 0.185 0.000 0.815 208 L CB 2.026 44.211 42.059 0.210 0.000 1.268 208 L HN 0.180 nan 8.230 nan 0.000 0.428 209 V N 0.804 120.763 119.914 0.076 0.000 2.924 209 V HA 0.314 4.432 4.120 -0.002 0.000 0.305 209 V C -2.289 173.821 176.094 0.027 0.000 1.073 209 V CA -1.798 60.522 62.300 0.034 0.000 1.098 209 V CB -0.188 31.648 31.823 0.023 0.000 1.000 209 V HN 0.560 nan 8.190 nan 0.000 0.484 210 P HA 0.225 nan 4.420 nan 0.000 0.261 210 P C 0.965 178.273 177.300 0.014 0.000 1.173 210 P CA 1.966 65.063 63.100 -0.005 0.000 0.760 210 P CB 0.418 32.112 31.700 -0.011 0.000 0.783 211 G N 2.037 110.849 108.800 0.019 0.000 2.179 211 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.260 211 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.260 211 G C 0.636 175.571 174.900 0.059 0.000 0.977 211 G CA -0.186 44.937 45.100 0.038 0.000 0.641 211 G HN 0.885 nan 8.290 nan 0.000 0.533 212 G N -0.511 108.331 108.800 0.070 0.000 2.569 212 G HA2 0.591 4.549 3.960 -0.002 0.000 0.249 212 G HA3 0.591 4.549 3.960 -0.002 0.000 0.249 212 G C 0.068 175.039 174.900 0.118 0.000 1.216 212 G CA -0.370 44.789 45.100 0.098 0.000 0.845 212 G HN 0.609 nan 8.290 nan 0.000 0.568 213 R N -0.425 120.131 120.500 0.094 0.000 2.750 213 R HA 0.654 4.992 4.340 -0.002 0.000 0.281 213 R C -0.645 175.663 176.300 0.013 0.000 0.972 213 R CA -0.683 55.448 56.100 0.053 0.000 0.912 213 R CB 2.360 32.639 30.300 -0.035 0.000 1.187 213 R HN 0.627 nan 8.270 nan 0.000 0.464 214 A N 3.413 126.220 122.820 -0.023 0.000 2.330 214 A HA 0.595 4.913 4.320 -0.002 0.000 0.313 214 A C -0.852 176.626 177.584 -0.176 0.000 1.124 214 A CA -0.718 51.226 52.037 -0.155 0.000 0.774 214 A CB 0.724 19.547 19.000 -0.295 0.000 1.198 214 A HN 0.590 nan 8.150 nan 0.000 0.465 215 L N 3.272 124.373 121.223 -0.203 0.000 2.316 215 L HA 0.460 4.798 4.340 -0.002 0.000 0.280 215 L C -1.293 175.464 176.870 -0.187 0.000 1.006 215 L CA -0.676 54.059 54.840 -0.174 0.000 0.836 215 L CB 1.342 43.330 42.059 -0.118 0.000 1.221 215 L HN 0.474 nan 8.230 nan 0.000 0.418 216 L N 3.096 124.204 121.223 -0.192 0.000 2.325 216 L HA 0.685 5.023 4.340 -0.002 0.000 0.281 216 L C 0.148 176.946 176.870 -0.120 0.000 1.004 216 L CA 0.270 54.919 54.840 -0.317 0.000 0.823 216 L CB 1.802 43.535 42.059 -0.542 0.000 1.236 216 L HN 0.536 nan 8.230 nan 0.000 0.415 217 T N 0.838 115.424 114.554 0.054 0.000 2.669 217 T HA 0.661 5.010 4.350 -0.002 0.000 0.283 217 T C 0.462 175.322 174.700 0.267 0.000 1.019 217 T CA 0.138 62.325 62.100 0.145 0.000 1.039 217 T CB 1.505 70.414 68.868 0.068 0.000 1.374 217 T HN 0.874 nan 8.240 nan 0.000 0.523 218 G N 0.707 109.620 108.800 0.189 0.000 2.141 218 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.231 218 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.231 218 G C -0.006 175.155 174.900 0.435 0.000 0.984 218 G CA 0.160 45.351 45.100 0.152 0.000 0.660 218 G HN 0.758 nan 8.290 nan 0.000 0.525 219 I N 1.682 122.539 120.570 0.479 0.000 2.315 219 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 219 I C 0.505 176.848 176.117 0.378 0.000 1.006 219 I CA -1.170 60.376 61.300 0.410 0.000 1.265 219 I CB 1.149 39.326 38.000 0.295 0.000 1.387 219 I HN -0.134 nan 8.210 nan 0.000 0.475 220 L N 7.241 128.570 121.223 0.177 0.000 2.426 220 L HA 0.138 4.477 4.340 -0.002 0.000 0.271 220 L C 1.547 178.384 176.870 -0.056 0.000 1.169 220 L CA 0.464 55.219 54.840 -0.142 0.000 0.836 220 L CB 0.341 42.273 42.059 -0.211 0.000 1.112 220 L HN 0.630 nan 8.230 nan 0.000 0.465 221 K N 1.491 121.823 120.400 -0.113 0.000 2.034 221 K HA -0.248 4.071 4.320 -0.002 0.000 0.214 221 K C 1.185 177.768 176.600 -0.028 0.000 1.051 221 K CA 2.134 58.392 56.287 -0.047 0.000 0.931 221 K CB 0.097 32.555 32.500 -0.070 0.000 0.715 221 K HN 0.615 nan 8.250 nan 0.000 0.446 222 D N -0.051 120.316 120.400 -0.055 0.000 2.133 222 D HA -0.150 4.488 4.640 -0.002 0.000 0.195 222 D C 1.809 178.107 176.300 -0.004 0.000 0.997 222 D CA 1.349 55.329 54.000 -0.033 0.000 0.840 222 D CB -0.029 40.740 40.800 -0.051 0.000 0.947 222 D HN 0.044 nan 8.370 nan 0.000 0.452 223 R N -0.093 120.411 120.500 0.008 0.000 2.297 223 R HA 0.303 4.642 4.340 -0.002 0.000 0.197 223 R C 1.872 178.213 176.300 0.067 0.000 0.943 223 R CA 0.521 56.646 56.100 0.042 0.000 1.038 223 R CB -0.127 30.210 30.300 0.061 0.000 0.957 223 R HN 0.078 nan 8.270 nan 0.000 0.484 224 A N 1.810 124.670 122.820 0.065 0.000 1.958 224 A HA -0.122 4.196 4.320 -0.002 0.000 0.221 224 A C -0.520 177.110 177.584 0.077 0.000 1.178 224 A CA 1.345 53.432 52.037 0.083 0.000 0.642 224 A CB -1.293 17.750 19.000 0.072 0.000 0.816 224 A HN 0.175 nan 8.150 nan 0.000 0.453 225 P HA -0.134 nan 4.420 nan 0.000 0.218 225 P C 1.302 178.632 177.300 0.049 0.000 1.148 225 P CA 0.745 63.876 63.100 0.051 0.000 0.822 225 P CB -0.117 31.605 31.700 0.036 0.000 0.784 226 L N -1.108 120.145 121.223 0.049 0.000 1.990 226 L HA -0.207 4.131 4.340 -0.002 0.000 0.213 226 L C 2.435 179.327 176.870 0.037 0.000 1.072 226 L CA 1.947 56.813 54.840 0.043 0.000 0.755 226 L CB -1.463 40.628 42.059 0.054 0.000 0.889 226 L HN -0.124 nan 8.230 nan 0.000 0.432 227 V N -1.076 118.872 119.914 0.057 0.000 2.379 227 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 227 V C 2.577 178.671 176.094 0.000 0.000 1.044 227 V CA 1.387 63.707 62.300 0.033 0.000 1.036 227 V CB -0.637 31.235 31.823 0.081 0.000 0.664 227 V HN 0.378 nan 8.190 nan 0.000 0.453 228 R N 0.232 120.777 120.500 0.076 0.000 2.115 228 R HA -0.296 4.043 4.340 -0.002 0.000 0.239 228 R C 2.398 178.725 176.300 0.045 0.000 1.133 228 R CA 2.355 58.520 56.100 0.109 0.000 0.935 228 R CB -0.502 29.867 30.300 0.115 0.000 0.853 228 R HN 0.686 nan 8.270 nan 0.000 0.433 229 E N 0.401 120.620 120.200 0.032 0.000 2.077 229 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 229 E C 1.985 178.584 176.600 -0.003 0.000 0.989 229 E CA 1.197 57.609 56.400 0.020 0.000 0.800 229 E CB -0.063 29.649 29.700 0.020 0.000 0.746 229 E HN 0.374 nan 8.360 nan 0.000 0.452 230 A N 1.095 123.899 122.820 -0.026 0.000 1.877 230 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 230 A C 2.224 179.767 177.584 -0.068 0.000 1.186 230 A CA 1.866 53.875 52.037 -0.047 0.000 0.620 230 A CB -0.462 18.500 19.000 -0.062 0.000 0.822 230 A HN 0.310 nan 8.150 nan 0.000 0.443 231 M N -0.397 119.097 119.600 -0.177 0.000 2.159 231 M HA -0.095 4.383 4.480 -0.002 0.000 0.263 231 M C 2.521 178.819 176.300 -0.004 0.000 1.063 231 M CA 1.519 56.654 55.300 -0.274 0.000 1.110 231 M CB -1.631 30.355 32.600 -1.023 0.000 1.374 231 M HN 0.493 nan 8.290 nan 0.000 0.411 232 A N 0.711 123.534 122.820 0.005 0.000 1.865 232 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 232 A C 2.472 180.091 177.584 0.058 0.000 1.191 232 A CA 2.200 54.278 52.037 0.069 0.000 0.623 232 A CB -1.620 17.418 19.000 0.064 0.000 0.826 232 A HN 0.497 nan 8.150 nan 0.000 0.444 233 G N -0.592 108.229 108.800 0.035 0.000 2.505 233 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.220 233 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.220 233 G C 1.505 176.428 174.900 0.039 0.000 1.145 233 G CA 1.527 46.643 45.100 0.027 0.000 0.761 233 G HN 1.034 nan 8.290 nan 0.000 0.571 234 A N -0.570 122.299 122.820 0.082 0.000 2.251 234 A HA 0.489 4.808 4.320 -0.002 0.000 0.209 234 A C 1.879 179.492 177.584 0.048 0.000 1.187 234 A CA 1.186 53.293 52.037 0.118 0.000 0.823 234 A CB -0.369 18.779 19.000 0.246 0.000 0.846 234 A HN 1.704 nan 8.150 nan 0.000 0.486 235 G N -1.770 107.052 108.800 0.037 0.000 2.132 235 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.228 235 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.228 235 G C -0.151 174.672 174.900 -0.128 0.000 1.000 235 G CA -0.031 45.032 45.100 -0.062 0.000 0.693 235 G HN 0.288 nan 8.290 nan 0.000 0.515 236 F N 0.766 120.717 119.950 0.002 0.000 2.385 236 F HA 0.642 5.169 4.527 -0.001 0.000 0.336 236 F C 1.299 177.172 175.800 0.122 0.000 1.100 236 F CA -0.715 57.314 58.000 0.048 0.000 1.116 236 F CB 0.997 39.984 39.000 -0.022 0.000 1.166 236 F HN 0.061 nan 8.300 nan 0.000 0.511 237 R N 3.421 124.109 120.500 0.313 0.000 2.297 237 R HA 0.350 4.689 4.340 -0.002 0.000 0.308 237 R C -2.657 173.811 176.300 0.280 0.000 1.029 237 R CA -1.937 54.308 56.100 0.241 0.000 0.929 237 R CB -0.032 30.348 30.300 0.134 0.000 1.046 237 R HN 0.277 nan 8.270 nan 0.000 0.461 238 P HA -0.012 nan 4.420 nan 0.000 0.268 238 P C -0.201 177.056 177.300 -0.070 0.000 1.205 238 P CA 0.080 63.160 63.100 -0.033 0.000 0.771 238 P CB 0.969 32.670 31.700 0.002 0.000 0.858 239 L N 1.264 122.377 121.223 -0.183 0.000 2.624 239 L HA 0.224 4.562 4.340 -0.002 0.000 0.222 239 L C 0.525 177.363 176.870 -0.054 0.000 1.046 239 L CA 0.414 55.207 54.840 -0.079 0.000 0.872 239 L CB 0.103 42.114 42.059 -0.079 0.000 1.190 239 L HN 0.482 nan 8.230 nan 0.000 0.487 240 E N -1.126 118.999 120.200 -0.125 0.000 2.393 240 E HA 0.296 4.645 4.350 -0.002 0.000 0.282 240 E C -1.478 175.058 176.600 -0.108 0.000 1.096 240 E CA -0.698 55.664 56.400 -0.063 0.000 0.866 240 E CB 0.935 30.653 29.700 0.030 0.000 1.232 240 E HN -0.060 nan 8.360 nan 0.000 0.431 241 E N 0.623 120.786 120.200 -0.062 0.000 2.187 241 E HA 0.686 5.034 4.350 -0.002 0.000 0.268 241 E C -1.124 175.473 176.600 -0.006 0.000 0.896 241 E CA -1.272 55.099 56.400 -0.048 0.000 0.766 241 E CB 2.059 31.738 29.700 -0.035 0.000 1.142 241 E HN 0.582 nan 8.360 nan 0.000 0.408 242 A N 1.864 124.691 122.820 0.010 0.000 2.354 242 A HA 0.911 5.229 4.320 -0.002 0.000 0.321 242 A C -1.040 176.574 177.584 0.049 0.000 1.125 242 A CA -0.430 51.626 52.037 0.031 0.000 0.799 242 A CB 1.659 20.683 19.000 0.040 0.000 1.293 242 A HN 0.629 nan 8.150 nan 0.000 0.452 243 A N 0.345 123.198 122.820 0.054 0.000 2.556 243 A HA 0.853 5.171 4.320 -0.002 0.000 0.294 243 A C -0.863 176.768 177.584 0.079 0.000 1.091 243 A CA -0.370 51.711 52.037 0.073 0.000 0.704 243 A CB 1.567 20.598 19.000 0.051 0.000 1.300 243 A HN 0.957 nan 8.150 nan 0.000 0.406 244 E N 0.372 120.639 120.200 0.113 0.000 2.506 244 E HA 0.456 4.804 4.350 -0.002 0.000 0.308 244 E C 0.416 177.102 176.600 0.143 0.000 0.931 244 E CA 0.347 56.809 56.400 0.103 0.000 0.800 244 E CB 1.102 30.852 29.700 0.083 0.000 1.292 244 E HN 2.306 nan 8.360 nan 0.000 0.401 245 G N 3.961 112.806 108.800 0.076 0.000 2.634 245 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.309 245 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.309 245 G C 0.398 175.283 174.900 -0.025 0.000 1.265 245 G CA 0.498 45.623 45.100 0.043 0.000 0.998 245 G HN 0.593 nan 8.290 nan 0.000 0.551 246 E N 0.839 120.933 120.200 -0.178 0.000 2.368 246 E HA 0.218 4.567 4.350 -0.002 0.000 0.188 246 E C -0.284 176.010 176.600 -0.510 0.000 1.061 246 E CA 0.155 56.330 56.400 -0.374 0.000 0.933 246 E CB -0.029 29.374 29.700 -0.496 0.000 1.091 246 E HN 0.389 nan 8.360 nan 0.000 0.458 247 W N 0.346 121.664 121.300 0.031 0.000 2.736 247 W HA 0.401 5.060 4.660 -0.003 0.000 0.335 247 W C 0.038 176.582 176.519 0.041 0.000 1.059 247 W CA -1.022 56.355 57.345 0.054 0.000 1.226 247 W CB 1.332 30.838 29.460 0.077 0.000 1.416 247 W HN -0.281 nan 8.180 nan 0.000 0.505 248 V N 1.378 121.469 119.914 0.296 0.000 2.960 248 V HA 0.777 4.896 4.120 -0.002 0.000 0.315 248 V C -1.196 174.999 176.094 0.169 0.000 1.087 248 V CA -1.478 60.928 62.300 0.178 0.000 0.982 248 V CB 1.675 33.562 31.823 0.108 0.000 1.039 248 V HN 0.593 nan 8.190 nan 0.000 0.437 249 L N 3.051 124.332 121.223 0.096 0.000 2.341 249 L HA 0.754 5.092 4.340 -0.002 0.000 0.278 249 L C -1.356 175.511 176.870 -0.006 0.000 1.005 249 L CA -0.577 54.293 54.840 0.050 0.000 0.818 249 L CB 1.563 43.643 42.059 0.035 0.000 1.259 249 L HN 0.759 nan 8.230 nan 0.000 0.418 250 L N 5.398 126.597 121.223 -0.040 0.000 2.341 250 L HA 0.840 5.178 4.340 -0.002 0.000 0.278 250 L C -0.223 176.461 176.870 -0.310 0.000 1.005 250 L CA -0.608 54.138 54.840 -0.156 0.000 0.818 250 L CB 1.754 43.814 42.059 0.001 0.000 1.259 250 L HN 0.749 nan 8.230 nan 0.000 0.418 251 A N 3.179 125.675 122.820 -0.540 0.000 2.342 251 A HA 0.842 5.160 4.320 -0.002 0.000 0.323 251 A C -1.555 175.604 177.584 -0.709 0.000 1.125 251 A CA -0.325 51.421 52.037 -0.485 0.000 0.785 251 A CB 0.813 19.574 19.000 -0.398 0.000 1.221 251 A HN 0.601 nan 8.150 nan 0.000 0.463 252 Y N 0.160 120.362 120.300 -0.164 0.000 2.553 252 Y HA 0.624 5.172 4.550 -0.004 0.000 0.347 252 Y C 0.713 176.646 175.900 0.055 0.000 1.019 252 Y CA -0.449 57.630 58.100 -0.035 0.000 1.032 252 Y CB 2.711 41.114 38.460 -0.096 0.000 1.284 252 Y HN 0.872 nan 8.280 nan 0.000 0.466 253 G N 1.402 110.390 108.800 0.314 0.000 2.452 253 G HA2 0.616 4.574 3.960 -0.002 0.000 0.324 253 G HA3 0.616 4.574 3.960 -0.002 0.000 0.324 253 G C -1.286 173.770 174.900 0.260 0.000 1.214 253 G CA -0.791 44.443 45.100 0.224 0.000 0.947 253 G HN 0.589 nan 8.290 nan 0.000 0.478 254 R N 0.000 120.595 120.500 0.158 0.000 2.786 254 R HA 0.000 4.338 4.340 -0.002 0.000 0.208 254 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 254 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535