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 3m7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 R N 2.525 123.071 120.500 0.076 0.000 2.280 2 R HA 0.173 4.511 4.340 -0.004 0.000 0.195 2 R C 0.273 176.617 176.300 0.072 0.000 0.935 2 R CA 0.132 56.261 56.100 0.048 0.000 1.033 2 R CB 0.267 30.583 30.300 0.026 0.000 0.964 2 R HN 0.577 nan 8.270 nan 0.000 0.489 3 F N 2.411 122.352 119.950 -0.014 0.000 2.607 3 F HA 0.085 4.611 4.527 -0.003 0.000 0.374 3 F C 0.016 175.812 175.800 -0.007 0.000 1.104 3 F CA -0.528 57.467 58.000 -0.009 0.000 1.296 3 F CB 0.647 39.644 39.000 -0.003 0.000 1.085 3 F HN -0.283 nan 8.300 nan 0.000 0.584 4 V N 5.463 124.802 119.914 -0.959 0.000 2.841 4 V HA 0.506 4.624 4.120 -0.004 0.000 0.310 4 V C -0.488 175.006 176.094 -0.999 0.000 1.090 4 V CA -1.296 60.548 62.300 -0.759 0.000 0.930 4 V CB 1.707 33.329 31.823 -0.336 0.000 1.014 4 V HN 0.818 nan 8.190 nan 0.000 0.425 5 M N 4.129 123.381 119.600 -0.580 0.000 2.288 5 M HA 0.498 4.975 4.480 -0.004 0.000 0.334 5 M C -2.509 173.722 176.300 -0.115 0.000 1.150 5 M CA -2.338 52.802 55.300 -0.267 0.000 1.118 5 M CB 1.227 33.800 32.600 -0.045 0.000 1.501 5 M HN 0.500 nan 8.290 nan 0.000 0.462 6 P HA 0.113 nan 4.420 nan 0.000 0.264 6 P C 0.676 178.026 177.300 0.084 0.000 1.193 6 P CA 0.766 63.890 63.100 0.041 0.000 0.763 6 P CB 0.445 32.171 31.700 0.043 0.000 0.810 7 G N 2.252 111.152 108.800 0.167 0.000 2.194 7 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.236 7 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.236 7 G C -0.111 174.942 174.900 0.255 0.000 0.987 7 G CA -0.288 44.930 45.100 0.197 0.000 0.635 7 G HN 0.506 nan 8.290 nan 0.000 0.520 8 D N 0.616 121.095 120.400 0.132 0.000 2.424 8 D HA 0.373 5.011 4.640 -0.004 0.000 0.244 8 D C 0.896 177.211 176.300 0.026 0.000 1.134 8 D CA -0.057 53.981 54.000 0.064 0.000 0.881 8 D CB 0.719 41.495 40.800 -0.040 0.000 1.191 8 D HN 0.465 nan 8.370 nan 0.000 0.445 9 R N 2.890 123.351 120.500 -0.065 0.000 2.389 9 R HA 0.220 4.558 4.340 -0.004 0.000 0.295 9 R C 0.788 176.924 176.300 -0.274 0.000 1.075 9 R CA -0.209 55.677 56.100 -0.357 0.000 1.005 9 R CB 0.367 30.466 30.300 -0.335 0.000 0.987 9 R HN 0.496 nan 8.270 nan 0.000 0.452 10 I N 2.545 122.912 120.570 -0.338 0.000 3.708 10 I HA 0.285 4.452 4.170 -0.004 0.000 0.302 10 I C 0.973 177.016 176.117 -0.123 0.000 1.255 10 I CA 0.542 61.708 61.300 -0.224 0.000 1.362 10 I CB 0.568 38.426 38.000 -0.237 0.000 1.100 10 I HN 0.911 nan 8.210 nan 0.000 0.434 11 G N 0.753 109.456 108.800 -0.162 0.000 2.359 11 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.303 11 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.303 11 G C -0.576 174.274 174.900 -0.083 0.000 1.293 11 G CA -0.253 44.825 45.100 -0.037 0.000 0.964 11 G HN 0.164 nan 8.290 nan 0.000 0.531 12 S N -0.270 115.396 115.700 -0.057 0.000 2.584 12 S HA 0.562 5.029 4.470 -0.004 0.000 0.270 12 S C 1.763 176.338 174.600 -0.041 0.000 1.346 12 S CA 0.902 59.061 58.200 -0.069 0.000 1.018 12 S CB 1.554 64.711 63.200 -0.073 0.000 0.899 12 S HN 2.274 nan 8.310 nan 0.000 0.542 13 A N 0.995 123.795 122.820 -0.032 0.000 2.121 13 A HA -0.012 4.305 4.320 -0.004 0.000 0.218 13 A C 1.883 179.454 177.584 -0.021 0.000 1.154 13 A CA 1.235 53.267 52.037 -0.009 0.000 0.679 13 A CB -0.682 18.321 19.000 0.004 0.000 0.795 13 A HN 0.946 nan 8.150 nan 0.000 0.458 14 E N -0.804 119.364 120.200 -0.053 0.000 2.364 14 E HA -0.018 4.329 4.350 -0.004 0.000 0.196 14 E C 1.635 178.151 176.600 -0.140 0.000 0.990 14 E CA 0.290 56.646 56.400 -0.072 0.000 0.886 14 E CB 0.059 29.721 29.700 -0.062 0.000 0.866 14 E HN 0.687 nan 8.360 nan 0.000 0.493 15 E N -0.072 119.998 120.200 -0.217 0.000 2.046 15 E HA -0.070 4.278 4.350 -0.004 0.000 0.190 15 E C -0.109 176.107 176.600 -0.640 0.000 0.982 15 E CA 1.031 57.132 56.400 -0.498 0.000 0.800 15 E CB 0.262 29.566 29.700 -0.659 0.000 0.756 15 E HN 0.160 nan 8.360 nan 0.000 0.449 16 Y N -1.251 119.022 120.300 -0.046 0.000 2.605 16 Y HA 0.390 4.939 4.550 -0.001 0.000 0.343 16 Y C -0.224 175.656 175.900 -0.033 0.000 1.036 16 Y CA -1.238 56.838 58.100 -0.040 0.000 1.065 16 Y CB 1.226 39.657 38.460 -0.049 0.000 1.288 16 Y HN -0.332 nan 8.280 nan 0.000 0.481 17 V N 1.754 121.761 119.914 0.155 0.000 2.509 17 V HA 0.198 4.315 4.120 -0.004 0.000 0.284 17 V C -0.059 176.073 176.094 0.064 0.000 1.047 17 V CA -1.226 61.122 62.300 0.080 0.000 0.952 17 V CB 1.388 33.244 31.823 0.055 0.000 0.988 17 V HN 0.611 nan 8.190 nan 0.000 0.469 18 K N 3.227 123.655 120.400 0.046 0.000 2.412 18 K HA 0.397 4.714 4.320 -0.004 0.000 0.284 18 K C 0.352 176.970 176.600 0.030 0.000 1.046 18 K CA 0.261 56.570 56.287 0.035 0.000 0.999 18 K CB 0.275 32.803 32.500 0.046 0.000 0.941 18 K HN 0.901 nan 8.250 nan 0.000 0.474 19 G N 2.863 111.673 108.800 0.017 0.000 3.107 19 G HA2 0.149 4.106 3.960 -0.004 0.000 0.232 19 G HA3 0.149 4.106 3.960 -0.004 0.000 0.232 19 G C -1.201 173.710 174.900 0.019 0.000 1.339 19 G CA -0.637 44.472 45.100 0.015 0.000 1.033 19 G HN 0.712 nan 8.290 nan 0.000 0.567 20 E N -0.502 119.707 120.200 0.014 0.000 2.366 20 E HA 0.391 4.738 4.350 -0.004 0.000 0.266 20 E C 1.111 177.722 176.600 0.018 0.000 1.015 20 E CA 1.100 57.512 56.400 0.019 0.000 0.906 20 E CB 0.199 29.907 29.700 0.014 0.000 0.979 20 E HN 1.141 nan 8.360 nan 0.000 0.443 21 G N 2.531 111.352 108.800 0.035 0.000 2.176 21 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.232 21 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.232 21 G C -0.210 174.730 174.900 0.067 0.000 0.986 21 G CA 0.047 45.171 45.100 0.040 0.000 0.643 21 G HN 0.500 nan 8.290 nan 0.000 0.522 22 V N 0.662 120.621 119.914 0.076 0.000 2.735 22 V HA 0.801 4.919 4.120 -0.004 0.000 0.310 22 V C -0.254 175.936 176.094 0.160 0.000 1.061 22 V CA -0.728 61.618 62.300 0.076 0.000 0.913 22 V CB 1.776 33.596 31.823 -0.004 0.000 1.005 22 V HN 0.800 nan 8.190 nan 0.000 0.428 23 Y N 0.397 120.749 120.300 0.087 0.000 2.576 23 Y HA 0.824 5.373 4.550 -0.002 0.000 0.346 23 Y C -0.613 175.376 175.900 0.149 0.000 1.018 23 Y CA -1.138 57.017 58.100 0.091 0.000 1.050 23 Y CB 1.728 40.226 38.460 0.063 0.000 1.280 23 Y HN 0.579 nan 8.280 nan 0.000 0.474 24 E N 2.527 122.876 120.200 0.249 0.000 2.151 24 E HA 0.337 4.685 4.350 -0.004 0.000 0.275 24 E C -1.680 175.071 176.600 0.252 0.000 0.936 24 E CA -0.408 56.091 56.400 0.166 0.000 0.777 24 E CB 1.696 31.465 29.700 0.115 0.000 1.108 24 E HN 0.931 nan 8.360 nan 0.000 0.401 25 E N 1.970 122.313 120.200 0.239 0.000 2.354 25 E HA 0.405 4.752 4.350 -0.004 0.000 0.283 25 E C -0.243 176.475 176.600 0.197 0.000 0.938 25 E CA -0.086 56.444 56.400 0.217 0.000 0.777 25 E CB 0.941 30.785 29.700 0.241 0.000 1.222 25 E HN 0.645 nan 8.360 nan 0.000 0.423 26 G N 2.516 111.392 108.800 0.127 0.000 2.341 26 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.292 26 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.292 26 G C 0.933 175.890 174.900 0.094 0.000 1.021 26 G CA 0.952 46.114 45.100 0.103 0.000 0.905 26 G HN 1.633 nan 8.290 nan 0.000 0.508 27 G N -1.975 106.873 108.800 0.079 0.000 2.184 27 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.264 27 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.264 27 G C 0.145 175.061 174.900 0.027 0.000 0.975 27 G CA 1.042 46.170 45.100 0.046 0.000 0.642 27 G HN 0.935 nan 8.290 nan 0.000 0.536 28 E N -0.583 119.652 120.200 0.057 0.000 2.235 28 E HA 0.706 5.053 4.350 -0.004 0.000 0.265 28 E C 0.119 176.648 176.600 -0.117 0.000 0.940 28 E CA -0.766 55.595 56.400 -0.065 0.000 0.819 28 E CB 1.648 31.282 29.700 -0.109 0.000 1.206 28 E HN 0.265 nan 8.360 nan 0.000 0.409 29 L N 1.856 122.888 121.223 -0.318 0.000 2.307 29 L HA 0.497 4.834 4.340 -0.004 0.000 0.284 29 L C -0.643 175.856 176.870 -0.618 0.000 1.023 29 L CA -0.536 54.125 54.840 -0.297 0.000 0.810 29 L CB 0.516 42.486 42.059 -0.149 0.000 1.231 29 L HN 0.339 nan 8.230 nan 0.000 0.423 30 F N 0.823 120.480 119.950 -0.488 0.000 2.593 30 F HA 0.694 5.217 4.527 -0.006 0.000 0.320 30 F C 0.426 176.026 175.800 -0.333 0.000 1.060 30 F CA -0.819 56.889 58.000 -0.488 0.000 0.940 30 F CB 1.693 40.213 39.000 -0.800 0.000 1.268 30 F HN 0.399 nan 8.300 nan 0.000 0.475 31 A N 0.452 123.297 122.820 0.042 0.000 2.354 31 A HA 0.622 4.940 4.320 -0.004 0.000 0.269 31 A C 0.449 178.153 177.584 0.199 0.000 1.109 31 A CA 0.325 52.393 52.037 0.053 0.000 0.800 31 A CB 0.394 19.378 19.000 -0.027 0.000 1.045 31 A HN 1.007 nan 8.150 nan 0.000 0.489 32 A N 1.857 124.795 122.820 0.197 0.000 2.229 32 A HA 0.473 4.790 4.320 -0.004 0.000 0.211 32 A C 0.670 178.304 177.584 0.084 0.000 1.193 32 A CA 1.057 53.223 52.037 0.215 0.000 0.879 32 A CB -0.273 18.855 19.000 0.213 0.000 0.911 32 A HN 1.832 nan 8.150 nan 0.000 0.492 33 V N -3.903 116.038 119.914 0.044 0.000 2.962 33 V HA 0.874 4.991 4.120 -0.004 0.000 0.313 33 V C -0.026 176.045 176.094 -0.039 0.000 1.099 33 V CA -1.025 61.281 62.300 0.010 0.000 0.971 33 V CB 0.915 32.746 31.823 0.013 0.000 1.028 33 V HN 0.614 nan 8.190 nan 0.000 0.430 34 A N 1.534 124.332 122.820 -0.036 0.000 2.407 34 A HA 0.936 5.254 4.320 -0.004 0.000 0.248 34 A C 0.817 178.368 177.584 -0.055 0.000 1.082 34 A CA 0.621 52.599 52.037 -0.099 0.000 0.785 34 A CB 0.129 19.158 19.000 0.048 0.000 1.020 34 A HN 2.777 nan 8.150 nan 0.000 0.489 35 G N 0.495 109.212 108.800 -0.138 0.000 2.350 35 G HA2 0.257 4.214 3.960 -0.004 0.000 0.282 35 G HA3 0.257 4.214 3.960 -0.004 0.000 0.282 35 G C -0.886 173.996 174.900 -0.029 0.000 1.314 35 G CA -0.463 44.645 45.100 0.012 0.000 0.915 35 G HN 0.796 nan 8.290 nan 0.000 0.499 36 K N 1.026 121.441 120.400 0.025 0.000 2.273 36 K HA 0.373 4.691 4.320 -0.004 0.000 0.287 36 K C 0.270 176.851 176.600 -0.032 0.000 1.089 36 K CA -0.557 55.742 56.287 0.021 0.000 0.909 36 K CB 0.407 32.930 32.500 0.038 0.000 1.123 36 K HN 0.482 nan 8.250 nan 0.000 0.473 37 L N 6.924 128.109 121.223 -0.063 0.000 2.462 37 L HA 0.166 4.503 4.340 -0.004 0.000 0.272 37 L C -0.602 176.221 176.870 -0.078 0.000 1.166 37 L CA 0.401 55.186 54.840 -0.091 0.000 0.880 37 L CB 0.242 42.229 42.059 -0.121 0.000 1.142 37 L HN 0.664 nan 8.230 nan 0.000 0.473 38 I N 6.290 126.809 120.570 -0.085 0.000 2.533 38 I HA 0.394 4.562 4.170 -0.004 0.000 0.290 38 I C -0.543 175.512 176.117 -0.103 0.000 1.056 38 I CA -0.544 60.712 61.300 -0.074 0.000 1.057 38 I CB 2.430 40.404 38.000 -0.043 0.000 1.240 38 I HN 0.477 nan 8.210 nan 0.000 0.423 39 I N 6.085 126.592 120.570 -0.106 0.000 2.418 39 I HA 0.413 4.580 4.170 -0.004 0.000 0.287 39 I C -0.532 175.561 176.117 -0.040 0.000 1.008 39 I CA -0.598 60.632 61.300 -0.115 0.000 1.104 39 I CB 1.940 39.810 38.000 -0.216 0.000 1.264 39 I HN 0.465 nan 8.210 nan 0.000 0.438 40 K N 6.446 126.837 120.400 -0.014 0.000 2.565 40 K HA 0.260 4.577 4.320 -0.004 0.000 0.249 40 K C -1.181 175.434 176.600 0.025 0.000 0.958 40 K CA -0.393 55.898 56.287 0.007 0.000 0.806 40 K CB 1.161 33.661 32.500 0.000 0.000 1.194 40 K HN 0.605 nan 8.250 nan 0.000 0.434 41 D N 4.343 124.765 120.400 0.036 0.000 2.746 41 D HA -0.192 4.445 4.640 -0.004 0.000 0.236 41 D C -0.172 176.163 176.300 0.058 0.000 1.129 41 D CA 1.244 55.266 54.000 0.038 0.000 0.691 41 D CB -0.785 40.029 40.800 0.024 0.000 1.077 41 D HN 0.976 nan 8.370 nan 0.000 0.432 42 R N -3.408 117.153 120.500 0.102 0.000 3.840 42 R HA -0.218 4.120 4.340 -0.004 0.000 0.464 42 R C -0.093 176.311 176.300 0.174 0.000 0.986 42 R CA 1.228 57.429 56.100 0.169 0.000 1.305 42 R CB -1.533 28.817 30.300 0.083 0.000 1.950 42 R HN 0.269 nan 8.270 nan 0.000 0.526 43 V N 1.450 121.416 119.914 0.086 0.000 2.364 43 V HA 0.563 4.680 4.120 -0.004 0.000 0.272 43 V C 0.661 176.742 176.094 -0.022 0.000 1.036 43 V CA -0.031 62.294 62.300 0.042 0.000 0.880 43 V CB 1.447 33.283 31.823 0.022 0.000 0.991 43 V HN 0.280 nan 8.190 nan 0.000 0.460 44 A N 6.337 129.126 122.820 -0.051 0.000 2.289 44 A HA 0.749 5.067 4.320 -0.004 0.000 0.298 44 A C -0.007 177.530 177.584 -0.078 0.000 1.208 44 A CA -0.534 51.419 52.037 -0.139 0.000 0.845 44 A CB 0.356 19.227 19.000 -0.214 0.000 1.125 44 A HN 0.952 nan 8.150 nan 0.000 0.517 45 K N 0.801 121.154 120.400 -0.079 0.000 2.508 45 K HA 0.726 5.043 4.320 -0.004 0.000 0.260 45 K C -1.639 174.928 176.600 -0.056 0.000 0.949 45 K CA -0.812 55.447 56.287 -0.047 0.000 0.834 45 K CB 2.056 34.541 32.500 -0.026 0.000 1.365 45 K HN 0.208 nan 8.250 nan 0.000 0.437 46 V N 1.897 121.788 119.914 -0.039 0.000 2.370 46 V HA 0.219 4.336 4.120 -0.004 0.000 0.283 46 V C -0.459 175.623 176.094 -0.020 0.000 1.023 46 V CA -0.755 61.519 62.300 -0.042 0.000 0.857 46 V CB 1.214 33.007 31.823 -0.050 0.000 0.985 46 V HN 0.790 nan 8.190 nan 0.000 0.443 47 E N 2.675 122.866 120.200 -0.015 0.000 2.104 47 E HA 0.203 4.550 4.350 -0.004 0.000 0.278 47 E C 0.171 176.776 176.600 0.009 0.000 1.127 47 E CA -0.008 56.393 56.400 0.001 0.000 0.897 47 E CB 0.992 30.696 29.700 0.006 0.000 1.043 47 E HN 0.663 nan 8.360 nan 0.000 0.410 48 S N 3.145 118.852 115.700 0.012 0.000 2.576 48 S HA 0.059 4.527 4.470 -0.004 0.000 0.276 48 S C 1.378 175.998 174.600 0.034 0.000 1.339 48 S CA -0.646 57.566 58.200 0.020 0.000 1.039 48 S CB 0.431 63.642 63.200 0.018 0.000 0.902 48 S HN 0.589 nan 8.310 nan 0.000 0.516 49 I N 1.622 122.222 120.570 0.051 0.000 2.756 49 I HA 0.139 4.307 4.170 -0.004 0.000 0.262 49 I C 0.822 176.963 176.117 0.041 0.000 1.225 49 I CA 0.624 61.960 61.300 0.059 0.000 1.472 49 I CB -0.176 37.877 38.000 0.087 0.000 1.094 49 I HN 0.396 nan 8.210 nan 0.000 0.454 50 S N 1.830 117.550 115.700 0.033 0.000 2.356 50 S HA 0.448 4.916 4.470 -0.004 0.000 0.171 50 S C -2.526 172.087 174.600 0.022 0.000 1.399 50 S CA -1.031 57.185 58.200 0.026 0.000 1.225 50 S CB 0.393 63.608 63.200 0.026 0.000 1.271 50 S HN 0.034 nan 8.310 nan 0.000 0.427 51 P HA 0.248 nan 4.420 nan 0.000 0.267 51 P C -0.715 176.596 177.300 0.018 0.000 1.205 51 P CA -0.083 63.027 63.100 0.018 0.000 0.765 51 P CB 0.296 32.005 31.700 0.016 0.000 0.828 52 I N 6.135 126.716 120.570 0.018 0.000 2.301 52 I HA 0.199 4.367 4.170 -0.004 0.000 0.292 52 I C -1.849 174.280 176.117 0.020 0.000 1.046 52 I CA -2.164 59.147 61.300 0.018 0.000 1.282 52 I CB 0.634 38.643 38.000 0.015 0.000 1.409 52 I HN 0.195 nan 8.210 nan 0.000 0.484 53 P HA 0.089 nan 4.420 nan 0.000 0.268 53 P C -0.700 176.617 177.300 0.027 0.000 1.205 53 P CA -0.160 62.956 63.100 0.027 0.000 0.771 53 P CB 0.576 32.298 31.700 0.036 0.000 0.858 54 E N 2.332 122.548 120.200 0.026 0.000 2.218 54 E HA 0.319 4.666 4.350 -0.004 0.000 0.263 54 E C -0.576 176.041 176.600 0.029 0.000 0.879 54 E CA -0.638 55.777 56.400 0.025 0.000 0.762 54 E CB 1.006 30.718 29.700 0.021 0.000 1.166 54 E HN 0.349 nan 8.360 nan 0.000 0.415 55 I N 5.121 125.710 120.570 0.031 0.000 2.471 55 I HA 0.145 4.312 4.170 -0.004 0.000 0.286 55 I C 0.413 176.548 176.117 0.029 0.000 1.079 55 I CA -0.280 61.041 61.300 0.035 0.000 1.398 55 I CB 0.378 38.400 38.000 0.037 0.000 1.403 55 I HN 0.284 nan 8.210 nan 0.000 0.530 56 V N 3.076 123.008 119.914 0.030 0.000 3.160 56 V HA 0.468 4.585 4.120 -0.004 0.000 0.310 56 V C -0.171 175.939 176.094 0.026 0.000 1.181 56 V CA -1.388 60.927 62.300 0.025 0.000 1.047 56 V CB 1.776 33.612 31.823 0.021 0.000 1.068 56 V HN 0.757 nan 8.190 nan 0.000 0.441 57 K N 0.674 121.087 120.400 0.022 0.000 2.491 57 K HA 0.372 4.689 4.320 -0.004 0.000 0.279 57 K C 1.135 177.749 176.600 0.023 0.000 1.026 57 K CA 1.529 57.828 56.287 0.022 0.000 1.070 57 K CB -0.204 32.306 32.500 0.017 0.000 0.887 57 K HN 1.930 nan 8.250 nan 0.000 0.481 58 G N 3.212 112.028 108.800 0.027 0.000 2.232 58 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.226 58 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.226 58 G C -0.232 174.688 174.900 0.033 0.000 0.996 58 G CA 0.036 45.152 45.100 0.027 0.000 0.626 58 G HN 0.706 nan 8.290 nan 0.000 0.509 59 D N 0.502 120.925 120.400 0.039 0.000 2.368 59 D HA 0.456 5.093 4.640 -0.004 0.000 0.240 59 D C 0.722 177.066 176.300 0.072 0.000 1.169 59 D CA 0.197 54.228 54.000 0.051 0.000 0.906 59 D CB 1.669 42.502 40.800 0.054 0.000 1.187 59 D HN 0.204 nan 8.370 nan 0.000 0.435 60 V N 1.483 121.454 119.914 0.095 0.000 2.612 60 V HA 0.500 4.618 4.120 -0.004 0.000 0.301 60 V C 0.325 176.576 176.094 0.261 0.000 1.046 60 V CA -0.571 61.820 62.300 0.152 0.000 0.946 60 V CB 2.034 33.939 31.823 0.137 0.000 1.003 60 V HN 0.231 nan 8.190 nan 0.000 0.459 61 V N 4.458 124.537 119.914 0.274 0.000 2.851 61 V HA 0.461 4.578 4.120 -0.004 0.000 0.307 61 V C -1.095 174.986 176.094 -0.021 0.000 1.129 61 V CA -0.565 61.847 62.300 0.187 0.000 0.932 61 V CB 2.212 34.084 31.823 0.081 0.000 1.024 61 V HN 0.697 nan 8.190 nan 0.000 0.426 62 L N 4.105 125.116 121.223 -0.353 0.000 2.309 62 L HA 1.001 5.338 4.340 -0.004 0.000 0.282 62 L C 0.272 176.935 176.870 -0.344 0.000 1.036 62 L CA 0.713 55.161 54.840 -0.653 0.000 0.806 62 L CB 1.471 42.669 42.059 -1.435 0.000 1.220 62 L HN 0.806 nan 8.230 nan 0.000 0.429 63 G N 3.810 112.452 108.800 -0.262 0.000 2.682 63 G HA2 0.555 4.512 3.960 -0.004 0.000 0.290 63 G HA3 0.555 4.512 3.960 -0.004 0.000 0.290 63 G C -1.971 172.842 174.900 -0.145 0.000 1.425 63 G CA -0.894 44.106 45.100 -0.166 0.000 0.807 63 G HN 0.671 nan 8.290 nan 0.000 0.482 64 R N 0.038 120.471 120.500 -0.112 0.000 2.599 64 R HA 0.606 4.943 4.340 -0.004 0.000 0.295 64 R C -1.040 175.214 176.300 -0.077 0.000 0.963 64 R CA -0.569 55.467 56.100 -0.107 0.000 0.883 64 R CB 2.124 32.351 30.300 -0.122 0.000 1.171 64 R HN 0.328 nan 8.270 nan 0.000 0.450 65 V N 5.882 125.753 119.914 -0.071 0.000 2.439 65 V HA 0.029 4.146 4.120 -0.004 0.000 0.271 65 V C 1.193 177.278 176.094 -0.016 0.000 1.040 65 V CA 0.021 62.306 62.300 -0.025 0.000 1.002 65 V CB 1.105 32.930 31.823 0.004 0.000 1.000 65 V HN 0.769 nan 8.190 nan 0.000 0.477 66 V N 0.255 120.198 119.914 0.049 0.000 3.621 66 V HA 0.455 4.572 4.120 -0.004 0.000 0.263 66 V C 0.312 176.566 176.094 0.265 0.000 1.272 66 V CA 0.416 62.792 62.300 0.128 0.000 1.080 66 V CB 0.463 32.326 31.823 0.067 0.000 0.816 66 V HN 0.767 nan 8.190 nan 0.000 0.451 67 D N 0.011 120.513 120.400 0.170 0.000 2.878 67 D HA 0.494 5.132 4.640 -0.004 0.000 0.211 67 D C -1.717 174.617 176.300 0.056 0.000 1.271 67 D CA -0.244 53.817 54.000 0.102 0.000 0.845 67 D CB 2.176 43.002 40.800 0.043 0.000 1.679 67 D HN 0.124 nan 8.370 nan 0.000 0.536 68 L N 4.096 125.335 121.223 0.025 0.000 2.305 68 L HA 0.548 4.885 4.340 -0.004 0.000 0.284 68 L C 1.023 177.876 176.870 -0.030 0.000 1.013 68 L CA -0.618 54.221 54.840 -0.001 0.000 0.819 68 L CB 1.207 43.270 42.059 0.005 0.000 1.227 68 L HN 0.222 nan 8.230 nan 0.000 0.417 69 R N 1.862 122.340 120.500 -0.037 0.000 2.271 69 R HA 0.364 4.702 4.340 -0.004 0.000 0.175 69 R C 0.736 177.002 176.300 -0.057 0.000 1.055 69 R CA -0.324 55.748 56.100 -0.046 0.000 1.336 69 R CB -0.372 29.901 30.300 -0.044 0.000 1.733 69 R HN 0.453 nan 8.270 nan 0.000 0.565 70 N N -0.349 118.312 118.700 -0.066 0.000 2.436 70 N HA -0.063 4.675 4.740 -0.004 0.000 0.178 70 N C 0.599 176.043 175.510 -0.109 0.000 1.026 70 N CA 0.885 53.892 53.050 -0.071 0.000 0.880 70 N CB 0.315 38.769 38.487 -0.054 0.000 1.061 70 N HN 0.477 nan 8.380 nan 0.000 0.434 71 S N -0.481 115.122 115.700 -0.162 0.000 2.664 71 S HA 0.427 4.894 4.470 -0.004 0.000 0.245 71 S C -0.034 174.294 174.600 -0.453 0.000 1.019 71 S CA -0.517 57.501 58.200 -0.303 0.000 0.996 71 S CB 0.038 63.042 63.200 -0.327 0.000 0.878 71 S HN 0.060 nan 8.310 nan 0.000 0.493 72 I N 1.340 121.766 120.570 -0.240 0.000 2.644 72 I HA 0.609 4.777 4.170 -0.004 0.000 0.291 72 I C -1.025 175.044 176.117 -0.081 0.000 1.180 72 I CA -0.913 60.283 61.300 -0.173 0.000 1.040 72 I CB 2.241 40.178 38.000 -0.106 0.000 1.255 72 I HN 0.282 nan 8.210 nan 0.000 0.422 73 A N 7.644 130.435 122.820 -0.048 0.000 2.287 73 A HA 0.701 5.018 4.320 -0.004 0.000 0.317 73 A C -0.927 176.658 177.584 0.003 0.000 1.220 73 A CA -0.500 51.529 52.037 -0.013 0.000 0.835 73 A CB 0.805 19.801 19.000 -0.006 0.000 1.180 73 A HN 0.634 nan 8.150 nan 0.000 0.500 74 L N 3.622 124.853 121.223 0.013 0.000 2.261 74 L HA 0.307 4.645 4.340 -0.004 0.000 0.289 74 L C -0.954 175.925 176.870 0.015 0.000 1.059 74 L CA -0.395 54.455 54.840 0.017 0.000 0.816 74 L CB 0.731 42.803 42.059 0.021 0.000 1.191 74 L HN 0.557 nan 8.230 nan 0.000 0.431 75 I N 3.172 123.745 120.570 0.005 0.000 2.354 75 I HA 0.126 4.293 4.170 -0.004 0.000 0.292 75 I C 0.640 176.747 176.117 -0.016 0.000 0.989 75 I CA -0.214 61.080 61.300 -0.009 0.000 1.188 75 I CB 1.577 39.569 38.000 -0.013 0.000 1.342 75 I HN 0.486 nan 8.210 nan 0.000 0.457 76 E N 6.226 126.410 120.200 -0.028 0.000 1.858 76 E HA 0.208 4.555 4.350 -0.004 0.000 0.267 76 E C -1.040 175.530 176.600 -0.050 0.000 1.215 76 E CA -0.294 56.085 56.400 -0.034 0.000 0.952 76 E CB 0.454 30.130 29.700 -0.040 0.000 1.058 76 E HN 0.382 nan 8.360 nan 0.000 0.407 77 V N 4.039 123.931 119.914 -0.038 0.000 2.508 77 V HA 0.014 4.132 4.120 -0.004 0.000 0.281 77 V C 1.150 177.218 176.094 -0.043 0.000 1.041 77 V CA 0.664 62.937 62.300 -0.045 0.000 1.016 77 V CB 1.164 32.975 31.823 -0.020 0.000 0.984 77 V HN 0.759 nan 8.190 nan 0.000 0.478 78 S N 2.148 117.808 115.700 -0.065 0.000 2.631 78 S HA 0.246 4.713 4.470 -0.004 0.000 0.246 78 S C 0.534 175.121 174.600 -0.022 0.000 1.068 78 S CA 0.094 58.265 58.200 -0.048 0.000 0.995 78 S CB 0.655 63.815 63.200 -0.068 0.000 0.944 78 S HN 0.557 nan 8.310 nan 0.000 0.529 79 S N 0.866 116.548 115.700 -0.030 0.000 2.541 79 S HA 0.596 5.063 4.470 -0.004 0.000 0.280 79 S C -1.582 173.137 174.600 0.199 0.000 1.112 79 S CA -0.701 57.545 58.200 0.077 0.000 0.925 79 S CB 1.811 65.060 63.200 0.081 0.000 1.067 79 S HN 0.467 nan 8.310 nan 0.000 0.479 80 K N 2.995 123.546 120.400 0.252 0.000 2.265 80 K HA 0.349 4.666 4.320 -0.004 0.000 0.267 80 K C -0.347 176.408 176.600 0.258 0.000 0.994 80 K CA -0.636 55.799 56.287 0.248 0.000 0.860 80 K CB 0.829 33.403 32.500 0.124 0.000 1.099 80 K HN 0.578 nan 8.250 nan 0.000 0.448 81 K N 2.469 123.006 120.400 0.228 0.000 2.527 81 K HA -0.041 4.277 4.320 -0.004 0.000 0.278 81 K C 0.622 177.128 176.600 -0.155 0.000 0.981 81 K CA 1.750 57.902 56.287 -0.225 0.000 1.009 81 K CB 0.128 32.448 32.500 -0.299 0.000 0.895 81 K HN 0.898 nan 8.250 nan 0.000 0.493 82 G N 2.561 111.218 108.800 -0.238 0.000 2.176 82 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.253 82 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.253 82 G C -0.324 174.536 174.900 -0.067 0.000 0.979 82 G CA 0.330 45.347 45.100 -0.138 0.000 0.641 82 G HN 0.628 nan 8.290 nan 0.000 0.530 83 E N -0.640 119.543 120.200 -0.028 0.000 2.274 83 E HA 0.352 4.699 4.350 -0.004 0.000 0.269 83 E C 0.642 177.268 176.600 0.044 0.000 0.891 83 E CA -0.518 55.888 56.400 0.011 0.000 0.784 83 E CB 0.841 30.555 29.700 0.023 0.000 1.225 83 E HN 0.275 nan 8.360 nan 0.000 0.412 84 N N 1.363 120.084 118.700 0.036 0.000 2.354 84 N HA -0.067 4.671 4.740 -0.004 0.000 0.179 84 N C 0.642 176.183 175.510 0.052 0.000 1.021 84 N CA 0.114 53.196 53.050 0.053 0.000 0.887 84 N CB 0.238 38.746 38.487 0.036 0.000 0.974 84 N HN 0.092 nan 8.380 nan 0.000 0.437 85 R N 1.796 122.320 120.500 0.040 0.000 2.623 85 R HA 0.089 4.427 4.340 -0.004 0.000 0.271 85 R C 0.109 176.434 176.300 0.041 0.000 1.043 85 R CA -0.009 56.111 56.100 0.034 0.000 1.083 85 R CB 0.207 30.523 30.300 0.027 0.000 0.974 85 R HN 0.020 nan 8.270 nan 0.000 0.436 86 G N 5.372 114.192 108.800 0.033 0.000 2.343 86 G HA2 0.203 4.161 3.960 -0.004 0.000 0.254 86 G HA3 0.203 4.161 3.960 -0.004 0.000 0.254 86 G C -2.223 172.695 174.900 0.030 0.000 1.277 86 G CA -0.964 44.155 45.100 0.031 0.000 0.909 86 G HN 0.522 nan 8.290 nan 0.000 0.502 87 P HA 0.022 nan 4.420 nan 0.000 0.266 87 P C 1.251 178.564 177.300 0.021 0.000 1.195 87 P CA 0.019 63.138 63.100 0.031 0.000 0.768 87 P CB 1.028 32.750 31.700 0.036 0.000 0.838 88 S N 1.693 117.404 115.700 0.019 0.000 2.399 88 S HA -0.165 4.303 4.470 -0.004 0.000 0.231 88 S C 0.962 175.569 174.600 0.012 0.000 1.022 88 S CA 1.193 59.401 58.200 0.014 0.000 0.983 88 S CB -0.885 62.323 63.200 0.013 0.000 0.803 88 S HN 0.598 nan 8.310 nan 0.000 0.480 89 N N 0.979 119.688 118.700 0.014 0.000 2.635 89 N HA 0.231 4.968 4.740 -0.004 0.000 0.307 89 N C -0.634 174.883 175.510 0.011 0.000 1.433 89 N CA -0.480 52.577 53.050 0.012 0.000 0.973 89 N CB -0.403 38.093 38.487 0.014 0.000 1.304 89 N HN 0.293 nan 8.380 nan 0.000 0.507 90 R N -0.170 120.335 120.500 0.010 0.000 2.585 90 R HA 0.426 4.763 4.340 -0.004 0.000 0.275 90 R C 0.581 176.882 176.300 0.002 0.000 1.018 90 R CA 0.875 56.978 56.100 0.005 0.000 1.072 90 R CB 0.332 30.633 30.300 0.002 0.000 0.953 90 R HN 0.580 nan 8.270 nan 0.000 0.419 91 G N 1.847 110.647 108.800 -0.000 0.000 2.428 91 G HA2 0.220 4.177 3.960 -0.004 0.000 0.305 91 G HA3 0.220 4.177 3.960 -0.004 0.000 0.305 91 G C -1.452 173.447 174.900 -0.002 0.000 1.260 91 G CA -0.858 44.242 45.100 -0.000 0.000 0.853 91 G HN 0.293 nan 8.290 nan 0.000 0.480 92 I N 1.933 122.504 120.570 0.002 0.000 2.371 92 I HA 0.487 4.655 4.170 -0.004 0.000 0.290 92 I C 1.126 177.247 176.117 0.007 0.000 1.028 92 I CA -0.029 61.273 61.300 0.003 0.000 1.345 92 I CB 0.310 38.314 38.000 0.007 0.000 1.407 92 I HN 0.631 nan 8.210 nan 0.000 0.501 93 G N 6.687 115.490 108.800 0.006 0.000 2.489 93 G HA2 0.768 4.725 3.960 -0.004 0.000 0.327 93 G HA3 0.768 4.725 3.960 -0.004 0.000 0.327 93 G C -0.753 174.157 174.900 0.016 0.000 1.189 93 G CA -0.570 44.537 45.100 0.011 0.000 0.962 93 G HN 0.469 nan 8.290 nan 0.000 0.486 94 I N 0.617 121.202 120.570 0.025 0.000 2.436 94 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 94 I C -0.718 175.426 176.117 0.045 0.000 1.010 94 I CA -0.600 60.721 61.300 0.035 0.000 1.098 94 I CB 2.207 40.235 38.000 0.048 0.000 1.266 94 I HN 0.079 nan 8.210 nan 0.000 0.434 95 L N 6.614 127.861 121.223 0.039 0.000 2.324 95 L HA 0.400 4.737 4.340 -0.004 0.000 0.274 95 L C -0.364 176.535 176.870 0.049 0.000 1.012 95 L CA -0.379 54.488 54.840 0.045 0.000 0.859 95 L CB 0.593 42.665 42.059 0.022 0.000 1.224 95 L HN 0.648 nan 8.230 nan 0.000 0.429 96 H N 2.914 121.982 119.070 -0.003 0.000 2.551 96 H HA 0.113 4.667 4.556 -0.004 0.000 0.358 96 H C 0.850 176.170 175.328 -0.013 0.000 1.151 96 H CA -0.198 55.844 56.048 -0.009 0.000 1.374 96 H CB 2.299 32.054 29.762 -0.010 0.000 1.473 96 H HN 0.489 nan 8.280 nan 0.000 0.574 97 V N 2.549 122.424 119.914 -0.064 0.000 2.720 97 V HA -0.219 3.898 4.120 -0.004 0.000 0.256 97 V C 2.226 178.362 176.094 0.070 0.000 1.082 97 V CA 1.684 63.976 62.300 -0.014 0.000 1.101 97 V CB -0.764 31.005 31.823 -0.089 0.000 0.693 97 V HN 0.617 nan 8.190 nan 0.000 0.479 98 S N 1.494 117.306 115.700 0.187 0.000 2.368 98 S HA -0.156 4.311 4.470 -0.004 0.000 0.225 98 S C 1.546 176.184 174.600 0.063 0.000 1.030 98 S CA 1.534 59.790 58.200 0.094 0.000 0.999 98 S CB -0.404 62.836 63.200 0.066 0.000 0.844 98 S HN 0.709 nan 8.310 nan 0.000 0.459 99 N N 0.933 119.677 118.700 0.074 0.000 2.322 99 N HA 0.197 4.935 4.740 -0.004 0.000 0.194 99 N C 1.158 176.695 175.510 0.046 0.000 1.126 99 N CA 0.108 53.190 53.050 0.053 0.000 0.845 99 N CB 0.248 38.766 38.487 0.053 0.000 0.976 99 N HN 0.209 nan 8.380 nan 0.000 0.475 100 V N 0.607 120.546 119.914 0.042 0.000 2.307 100 V HA -0.125 3.992 4.120 -0.004 0.000 0.245 100 V C 1.440 177.554 176.094 0.034 0.000 1.045 100 V CA 1.829 64.148 62.300 0.032 0.000 1.024 100 V CB -0.022 31.814 31.823 0.021 0.000 0.651 100 V HN 0.185 nan 8.190 nan 0.000 0.449 101 D N -2.333 118.090 120.400 0.038 0.000 2.430 101 D HA 0.071 4.708 4.640 -0.004 0.000 0.289 101 D C 1.010 177.338 176.300 0.047 0.000 1.215 101 D CA 0.560 54.584 54.000 0.040 0.000 0.838 101 D CB 0.414 41.238 40.800 0.039 0.000 1.290 101 D HN 0.437 nan 8.370 nan 0.000 0.521 102 E N -0.799 119.431 120.200 0.051 0.000 3.170 102 E HA -0.174 4.173 4.350 -0.004 0.000 0.284 102 E C 0.469 177.116 176.600 0.078 0.000 0.967 102 E CA 0.991 57.426 56.400 0.058 0.000 0.919 102 E CB -1.143 28.584 29.700 0.046 0.000 1.469 102 E HN 0.395 nan 8.360 nan 0.000 0.444 103 G N -0.985 107.870 108.800 0.093 0.000 3.008 103 G HA2 0.510 4.467 3.960 -0.004 0.000 0.181 103 G HA3 0.510 4.467 3.960 -0.004 0.000 0.181 103 G C -1.272 173.770 174.900 0.236 0.000 1.309 103 G CA -0.607 44.575 45.100 0.135 0.000 1.009 103 G HN 0.141 nan 8.290 nan 0.000 0.584 104 Y N -0.311 119.997 120.300 0.013 0.000 2.328 104 Y HA 0.478 5.026 4.550 -0.004 0.000 0.337 104 Y C -0.378 175.529 175.900 0.012 0.000 1.008 104 Y CA -0.552 57.557 58.100 0.014 0.000 1.129 104 Y CB 2.078 40.544 38.460 0.011 0.000 1.185 104 Y HN 0.125 nan 8.280 nan 0.000 0.476 105 V N 5.955 125.860 119.914 -0.016 0.000 2.454 105 V HA 0.147 4.265 4.120 -0.004 0.000 0.267 105 V C 0.311 176.367 176.094 -0.062 0.000 0.993 105 V CA -1.159 61.133 62.300 -0.013 0.000 0.836 105 V CB 0.838 32.657 31.823 -0.007 0.000 1.055 105 V HN 0.870 nan 8.190 nan 0.000 0.452 106 K N 1.781 122.157 120.400 -0.039 0.000 1.972 106 K HA -0.146 4.171 4.320 -0.004 0.000 0.227 106 K C 0.406 176.974 176.600 -0.055 0.000 1.046 106 K CA 1.583 57.839 56.287 -0.052 0.000 1.013 106 K CB 0.098 32.592 32.500 -0.011 0.000 0.741 106 K HN 0.574 nan 8.250 nan 0.000 0.446 107 E N 0.664 120.843 120.200 -0.035 0.000 2.338 107 E HA 0.044 4.392 4.350 -0.004 0.000 0.272 107 E C 0.586 177.161 176.600 -0.040 0.000 1.029 107 E CA -0.002 56.374 56.400 -0.039 0.000 0.872 107 E CB 0.952 30.637 29.700 -0.026 0.000 1.015 107 E HN 0.230 nan 8.360 nan 0.000 0.417 108 I N 1.962 122.499 120.570 -0.055 0.000 2.916 108 I HA -0.216 3.952 4.170 -0.004 0.000 0.267 108 I C 0.985 177.087 176.117 -0.025 0.000 1.263 108 I CA 0.821 62.092 61.300 -0.049 0.000 1.471 108 I CB 0.223 38.178 38.000 -0.075 0.000 1.089 108 I HN 0.403 nan 8.210 nan 0.000 0.468 109 S N 0.042 115.730 115.700 -0.020 0.000 2.481 109 S HA -0.155 4.313 4.470 -0.004 0.000 0.231 109 S C 1.705 176.304 174.600 -0.002 0.000 0.996 109 S CA 0.694 58.890 58.200 -0.006 0.000 0.942 109 S CB -0.139 63.057 63.200 -0.007 0.000 0.768 109 S HN 0.548 nan 8.310 nan 0.000 0.520 110 E N 0.658 120.855 120.200 -0.006 0.000 2.427 110 E HA 0.069 4.417 4.350 -0.004 0.000 0.196 110 E C 1.559 178.158 176.600 -0.001 0.000 1.028 110 E CA 0.665 57.064 56.400 -0.002 0.000 0.864 110 E CB 0.033 29.733 29.700 -0.000 0.000 0.813 110 E HN 0.507 nan 8.360 nan 0.000 0.514 111 A N 0.005 122.826 122.820 0.000 0.000 1.999 111 A HA 0.231 4.549 4.320 -0.004 0.000 0.200 111 A C 0.440 178.030 177.584 0.010 0.000 1.363 111 A CA 0.173 52.213 52.037 0.004 0.000 0.844 111 A CB 0.760 19.763 19.000 0.005 0.000 0.954 111 A HN 0.077 nan 8.150 nan 0.000 0.481 112 V N -1.109 118.812 119.914 0.011 0.000 2.823 112 V HA 0.791 4.909 4.120 -0.004 0.000 0.312 112 V C 0.063 176.174 176.094 0.029 0.000 1.072 112 V CA -0.264 62.048 62.300 0.019 0.000 0.937 112 V CB 1.272 33.104 31.823 0.015 0.000 1.013 112 V HN 0.516 nan 8.190 nan 0.000 0.430 113 G N 0.495 109.318 108.800 0.039 0.000 2.571 113 G HA2 0.507 4.464 3.960 -0.004 0.000 0.304 113 G HA3 0.507 4.464 3.960 -0.004 0.000 0.304 113 G C -1.385 173.567 174.900 0.086 0.000 1.314 113 G CA -0.899 44.240 45.100 0.064 0.000 0.975 113 G HN 0.741 nan 8.290 nan 0.000 0.485 114 Y N 2.219 122.514 120.300 -0.008 0.000 2.865 114 Y HA 0.051 4.598 4.550 -0.004 0.000 0.338 114 Y C 1.486 177.381 175.900 -0.008 0.000 1.269 114 Y CA 0.640 58.734 58.100 -0.010 0.000 1.585 114 Y CB -0.052 38.401 38.460 -0.011 0.000 1.224 114 Y HN 0.570 nan 8.280 nan 0.000 0.554 115 L N 2.940 123.869 121.223 -0.491 0.000 4.800 115 L HA -0.304 4.033 4.340 -0.004 0.000 0.412 115 L C -0.369 176.382 176.870 -0.198 0.000 1.063 115 L CA 0.555 55.131 54.840 -0.441 0.000 1.114 115 L CB -1.501 40.234 42.059 -0.540 0.000 2.089 115 L HN 0.563 nan 8.230 nan 0.000 0.686 116 D N 0.768 121.101 120.400 -0.111 0.000 2.372 116 D HA 0.507 5.144 4.640 -0.004 0.000 0.243 116 D C 0.444 176.698 176.300 -0.078 0.000 1.121 116 D CA 0.125 54.092 54.000 -0.054 0.000 0.898 116 D CB 0.949 41.748 40.800 -0.001 0.000 1.202 116 D HN 0.134 nan 8.370 nan 0.000 0.428 117 I N 1.964 122.485 120.570 -0.081 0.000 2.428 117 I HA 0.440 4.608 4.170 -0.004 0.000 0.296 117 I C -0.068 175.993 176.117 -0.094 0.000 0.985 117 I CA -0.689 60.541 61.300 -0.117 0.000 1.260 117 I CB 1.160 39.067 38.000 -0.156 0.000 1.389 117 I HN 0.099 nan 8.210 nan 0.000 0.484 118 L N 5.808 126.958 121.223 -0.121 0.000 2.506 118 L HA 0.526 4.864 4.340 -0.004 0.000 0.257 118 L C -1.601 175.207 176.870 -0.103 0.000 0.964 118 L CA -0.702 54.095 54.840 -0.072 0.000 0.836 118 L CB 2.179 44.215 42.059 -0.038 0.000 1.384 118 L HN 0.611 nan 8.230 nan 0.000 0.410 119 K N 3.723 124.106 120.400 -0.028 0.000 2.323 119 K HA 0.884 5.202 4.320 -0.004 0.000 0.259 119 K C -1.550 175.084 176.600 0.056 0.000 0.947 119 K CA -0.230 56.070 56.287 0.021 0.000 0.819 119 K CB 1.937 34.508 32.500 0.118 0.000 1.109 119 K HN 0.809 nan 8.250 nan 0.000 0.429 120 A N 3.643 126.501 122.820 0.064 0.000 2.566 120 A HA 0.574 4.891 4.320 -0.004 0.000 0.292 120 A C -1.502 176.128 177.584 0.077 0.000 1.112 120 A CA -0.949 51.123 52.037 0.060 0.000 0.707 120 A CB 1.570 20.590 19.000 0.034 0.000 1.302 120 A HN 0.826 nan 8.150 nan 0.000 0.409 121 R N 0.913 121.450 120.500 0.062 0.000 2.338 121 R HA 0.567 4.904 4.340 -0.004 0.000 0.317 121 R C -1.172 175.156 176.300 0.047 0.000 0.968 121 R CA -0.428 55.708 56.100 0.059 0.000 0.849 121 R CB 1.138 31.469 30.300 0.051 0.000 1.128 121 R HN 0.531 nan 8.270 nan 0.000 0.448 122 V N 7.234 127.176 119.914 0.047 0.000 2.585 122 V HA 0.023 4.141 4.120 -0.004 0.000 0.296 122 V C 1.195 177.307 176.094 0.031 0.000 1.035 122 V CA 0.449 62.771 62.300 0.037 0.000 1.084 122 V CB 0.764 32.609 31.823 0.037 0.000 0.953 122 V HN 0.809 nan 8.190 nan 0.000 0.483 123 I N 1.478 122.064 120.570 0.026 0.000 4.102 123 I HA 0.746 4.914 4.170 -0.004 0.000 0.325 123 I C 0.511 176.637 176.117 0.016 0.000 1.471 123 I CA -0.050 61.263 61.300 0.021 0.000 1.133 123 I CB 0.660 38.672 38.000 0.020 0.000 1.184 123 I HN 0.638 nan 8.210 nan 0.000 0.451 124 G N 0.255 109.065 108.800 0.017 0.000 2.506 124 G HA2 0.313 4.271 3.960 -0.004 0.000 0.292 124 G HA3 0.313 4.271 3.960 -0.004 0.000 0.292 124 G C -1.945 172.963 174.900 0.014 0.000 1.425 124 G CA -0.639 44.469 45.100 0.013 0.000 0.788 124 G HN 0.127 nan 8.290 nan 0.000 0.490 125 D N -0.141 120.266 120.400 0.012 0.000 2.354 125 D HA 0.286 4.924 4.640 -0.004 0.000 0.238 125 D C 0.550 176.858 176.300 0.013 0.000 1.250 125 D CA 0.619 54.626 54.000 0.012 0.000 0.911 125 D CB 0.235 41.041 40.800 0.010 0.000 1.163 125 D HN 0.439 nan 8.370 nan 0.000 0.456 126 N N -0.106 118.602 118.700 0.013 0.000 2.693 126 N HA -0.217 4.520 4.740 -0.004 0.000 0.249 126 N C -0.505 175.014 175.510 0.016 0.000 1.119 126 N CA 0.419 53.477 53.050 0.013 0.000 0.717 126 N CB -1.306 37.189 38.487 0.013 0.000 1.071 126 N HN 0.534 nan 8.380 nan 0.000 0.555 127 L N -3.100 118.133 121.223 0.017 0.000 3.533 127 L HA -0.302 4.035 4.340 -0.004 0.000 0.477 127 L C 0.633 177.516 176.870 0.021 0.000 1.306 127 L CA 0.594 55.445 54.840 0.019 0.000 0.850 127 L CB -1.083 40.985 42.059 0.015 0.000 1.654 127 L HN 0.443 nan 8.230 nan 0.000 0.863 128 R N 1.447 121.960 120.500 0.022 0.000 2.267 128 R HA 0.637 4.975 4.340 -0.004 0.000 0.319 128 R C -0.441 175.876 176.300 0.028 0.000 1.067 128 R CA -0.411 55.704 56.100 0.026 0.000 0.936 128 R CB 0.644 30.956 30.300 0.020 0.000 1.006 128 R HN 0.385 nan 8.270 nan 0.000 0.452 129 L N 2.536 123.780 121.223 0.034 0.000 2.333 129 L HA 0.545 4.882 4.340 -0.004 0.000 0.269 129 L C -0.172 176.721 176.870 0.039 0.000 1.010 129 L CA -0.890 53.971 54.840 0.034 0.000 0.818 129 L CB 2.071 44.147 42.059 0.029 0.000 1.306 129 L HN 0.672 nan 8.230 nan 0.000 0.430 130 S N -0.955 114.768 115.700 0.038 0.000 2.570 130 S HA 0.614 5.081 4.470 -0.004 0.000 0.286 130 S C 0.019 174.643 174.600 0.040 0.000 1.099 130 S CA 0.010 58.233 58.200 0.039 0.000 0.913 130 S CB 1.829 65.050 63.200 0.036 0.000 1.085 130 S HN 0.748 nan 8.310 nan 0.000 0.480 131 T N 0.506 115.084 114.554 0.039 0.000 3.231 131 T HA 0.358 4.706 4.350 -0.004 0.000 0.292 131 T C 0.946 175.670 174.700 0.040 0.000 1.001 131 T CA -0.457 61.668 62.100 0.041 0.000 0.920 131 T CB -0.056 68.834 68.868 0.037 0.000 1.140 131 T HN 0.597 nan 8.240 nan 0.000 0.525 132 K N 1.592 122.015 120.400 0.039 0.000 2.032 132 K HA -0.032 4.285 4.320 -0.004 0.000 0.209 132 K C 0.693 177.314 176.600 0.036 0.000 1.048 132 K CA 1.096 57.405 56.287 0.037 0.000 0.927 132 K CB -0.130 32.391 32.500 0.035 0.000 0.712 132 K HN 0.591 nan 8.250 nan 0.000 0.441 133 E N 1.048 121.270 120.200 0.037 0.000 2.436 133 E HA -0.093 4.254 4.350 -0.004 0.000 0.262 133 E C 0.754 177.378 176.600 0.039 0.000 1.063 133 E CA -0.022 56.400 56.400 0.036 0.000 0.944 133 E CB 0.505 30.228 29.700 0.038 0.000 0.950 133 E HN 0.161 nan 8.360 nan 0.000 0.444 134 E N 1.467 121.688 120.200 0.036 0.000 2.204 134 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 134 E C 1.609 178.237 176.600 0.047 0.000 0.989 134 E CA 0.655 57.078 56.400 0.037 0.000 0.824 134 E CB 0.157 29.876 29.700 0.031 0.000 0.756 134 E HN 0.526 nan 8.360 nan 0.000 0.477 135 E N -0.269 119.960 120.200 0.050 0.000 2.274 135 E HA -0.102 4.245 4.350 -0.004 0.000 0.194 135 E C 0.420 177.067 176.600 0.078 0.000 0.996 135 E CA 0.272 56.708 56.400 0.061 0.000 0.840 135 E CB 0.291 30.024 29.700 0.055 0.000 0.772 135 E HN 0.045 nan 8.360 nan 0.000 0.491 136 M N -0.009 119.633 119.600 0.070 0.000 2.283 136 M HA 0.447 4.925 4.480 -0.004 0.000 0.314 136 M C 0.836 177.178 176.300 0.069 0.000 1.153 136 M CA 0.346 55.691 55.300 0.074 0.000 1.084 136 M CB 0.728 33.366 32.600 0.063 0.000 1.468 136 M HN 0.183 nan 8.290 nan 0.000 0.474 137 G N -0.009 108.831 108.800 0.067 0.000 2.298 137 G HA2 0.067 4.025 3.960 -0.004 0.000 0.309 137 G HA3 0.067 4.025 3.960 -0.004 0.000 0.309 137 G C -1.533 173.415 174.900 0.080 0.000 1.279 137 G CA -1.028 44.111 45.100 0.066 0.000 1.042 137 G HN 0.606 nan 8.290 nan 0.000 0.480 138 V N 1.116 121.095 119.914 0.108 0.000 2.686 138 V HA 0.430 4.547 4.120 -0.004 0.000 0.295 138 V C 1.370 177.633 176.094 0.282 0.000 1.055 138 V CA 0.415 62.809 62.300 0.157 0.000 1.050 138 V CB 1.254 33.185 31.823 0.179 0.000 0.984 138 V HN 0.657 nan 8.190 nan 0.000 0.482 139 L N 3.351 124.636 121.223 0.103 0.000 2.609 139 L HA 0.408 4.745 4.340 -0.004 0.000 0.230 139 L C 0.933 177.392 176.870 -0.686 0.000 1.064 139 L CA 0.268 55.029 54.840 -0.132 0.000 0.873 139 L CB 0.334 42.319 42.059 -0.124 0.000 1.139 139 L HN 0.586 nan 8.230 nan 0.000 0.490 140 R N 0.755 121.040 120.500 -0.358 0.000 2.508 140 R HA 0.658 4.996 4.340 -0.004 0.000 0.283 140 R C -1.939 174.359 176.300 -0.004 0.000 1.120 140 R CA -0.228 55.659 56.100 -0.354 0.000 0.958 140 R CB 1.898 32.033 30.300 -0.275 0.000 1.215 140 R HN -0.033 nan 8.270 nan 0.000 0.427 141 A N 5.419 128.339 122.820 0.166 0.000 2.386 141 A HA 0.661 4.978 4.320 -0.004 0.000 0.311 141 A C -1.208 176.428 177.584 0.087 0.000 1.068 141 A CA -0.780 51.337 52.037 0.133 0.000 0.743 141 A CB 1.432 20.536 19.000 0.173 0.000 1.258 141 A HN 0.605 nan 8.150 nan 0.000 0.429 142 L N 1.220 122.465 121.223 0.037 0.000 2.322 142 L HA 0.376 4.713 4.340 -0.004 0.000 0.279 142 L C 0.353 177.242 176.870 0.033 0.000 1.036 142 L CA -0.741 54.114 54.840 0.026 0.000 0.807 142 L CB 1.548 43.606 42.059 -0.002 0.000 1.226 142 L HN 0.839 nan 8.230 nan 0.000 0.433 143 C N 1.844 121.163 119.300 0.031 0.000 2.596 143 C HA -0.001 4.457 4.460 -0.004 0.000 0.414 143 C C 1.994 177.002 174.990 0.030 0.000 1.396 143 C CA -0.110 58.925 59.018 0.029 0.000 1.698 143 C CB 0.120 27.874 27.740 0.024 0.000 2.572 143 C HN 0.975 nan 8.230 nan 0.000 0.604 144 S N 3.785 119.504 115.700 0.031 0.000 2.383 144 S HA -0.183 4.284 4.470 -0.004 0.000 0.229 144 S C 1.748 176.366 174.600 0.030 0.000 1.030 144 S CA 2.142 60.364 58.200 0.037 0.000 1.002 144 S CB -0.403 62.817 63.200 0.032 0.000 0.829 144 S HN 0.950 nan 8.310 nan 0.000 0.467 145 N N 1.293 120.006 118.700 0.022 0.000 2.131 145 N HA -0.088 4.649 4.740 -0.004 0.000 0.190 145 N C 1.804 177.325 175.510 0.018 0.000 1.055 145 N CA 1.926 54.986 53.050 0.018 0.000 0.853 145 N CB -0.645 37.850 38.487 0.013 0.000 1.035 145 N HN 0.546 nan 8.380 nan 0.000 0.440 146 C N -1.373 117.937 119.300 0.016 0.000 2.791 146 C HA 0.532 4.990 4.460 -0.004 0.000 0.270 146 C C 0.493 175.492 174.990 0.015 0.000 1.257 146 C CA -0.595 58.431 59.018 0.014 0.000 1.699 146 C CB -0.635 27.112 27.740 0.012 0.000 1.904 146 C HN 0.393 nan 8.230 nan 0.000 0.603 147 K N 0.545 120.956 120.400 0.018 0.000 3.341 147 K HA -0.137 4.180 4.320 -0.004 0.000 0.305 147 K C -0.005 176.601 176.600 0.011 0.000 1.270 147 K CA 1.341 57.637 56.287 0.015 0.000 0.897 147 K CB -2.651 29.856 32.500 0.013 0.000 1.264 147 K HN 0.709 nan 8.250 nan 0.000 0.468 148 T N 1.500 116.063 114.554 0.015 0.000 2.907 148 T HA 0.110 4.458 4.350 -0.004 0.000 0.298 148 T C 0.511 175.225 174.700 0.023 0.000 1.017 148 T CA -0.429 61.680 62.100 0.015 0.000 1.118 148 T CB 1.254 70.132 68.868 0.016 0.000 0.948 148 T HN 0.150 nan 8.240 nan 0.000 0.531 149 E N 3.904 124.116 120.200 0.020 0.000 2.606 149 E HA -0.033 4.315 4.350 -0.004 0.000 0.248 149 E C 0.295 176.932 176.600 0.062 0.000 1.005 149 E CA -0.223 56.196 56.400 0.031 0.000 0.946 149 E CB 0.271 29.978 29.700 0.012 0.000 0.928 149 E HN 0.375 nan 8.360 nan 0.000 0.494 150 M N 3.212 122.872 119.600 0.100 0.000 2.245 150 M HA 0.100 4.578 4.480 -0.004 0.000 0.330 150 M C -0.201 176.206 176.300 0.177 0.000 1.098 150 M CA -0.068 55.302 55.300 0.117 0.000 1.172 150 M CB 0.826 33.496 32.600 0.117 0.000 1.467 150 M HN 0.272 nan 8.290 nan 0.000 0.454 151 V N 2.539 122.523 119.914 0.116 0.000 2.628 151 V HA 0.381 4.498 4.120 -0.004 0.000 0.306 151 V C 0.267 176.399 176.094 0.062 0.000 1.045 151 V CA -0.893 61.487 62.300 0.134 0.000 0.905 151 V CB 2.045 33.914 31.823 0.077 0.000 0.997 151 V HN 0.807 nan 8.190 nan 0.000 0.436 152 R N 3.003 123.553 120.500 0.083 0.000 2.401 152 R HA 0.212 4.550 4.340 -0.004 0.000 0.299 152 R C -0.164 176.123 176.300 -0.021 0.000 1.064 152 R CA 0.067 56.135 56.100 -0.054 0.000 1.000 152 R CB 0.383 30.675 30.300 -0.014 0.000 0.973 152 R HN 0.801 nan 8.270 nan 0.000 0.438 153 E N 3.850 124.020 120.200 -0.049 0.000 2.331 153 E HA 0.243 4.590 4.350 -0.004 0.000 0.243 153 E C 0.324 176.906 176.600 -0.030 0.000 0.925 153 E CA 0.162 56.547 56.400 -0.026 0.000 0.760 153 E CB 0.867 30.554 29.700 -0.022 0.000 1.254 153 E HN 0.928 nan 8.360 nan 0.000 0.419 154 G N 4.914 113.703 108.800 -0.018 0.000 2.677 154 G HA2 -0.392 3.566 3.960 -0.004 0.000 0.321 154 G HA3 -0.392 3.566 3.960 -0.004 0.000 0.321 154 G C 0.092 174.974 174.900 -0.030 0.000 1.181 154 G CA 0.734 45.824 45.100 -0.017 0.000 0.965 154 G HN 0.699 nan 8.290 nan 0.000 0.548 155 D N -0.090 120.290 120.400 -0.034 0.000 3.010 155 D HA 0.635 5.272 4.640 -0.004 0.000 0.347 155 D C -0.053 176.211 176.300 -0.061 0.000 1.340 155 D CA -0.361 53.612 54.000 -0.045 0.000 0.858 155 D CB 0.735 41.519 40.800 -0.027 0.000 1.111 155 D HN 0.485 nan 8.370 nan 0.000 0.482 156 I N 0.373 120.893 120.570 -0.083 0.000 2.828 156 I HA 0.288 4.456 4.170 -0.004 0.000 0.295 156 I C -1.277 174.763 176.117 -0.127 0.000 1.459 156 I CA -0.831 60.415 61.300 -0.090 0.000 1.015 156 I CB 2.401 40.369 38.000 -0.054 0.000 1.345 156 I HN 0.105 nan 8.210 nan 0.000 0.449 157 L N 5.211 126.346 121.223 -0.146 0.000 2.312 157 L HA 0.508 4.845 4.340 -0.004 0.000 0.281 157 L C -0.002 176.829 176.870 -0.065 0.000 1.070 157 L CA -0.478 54.271 54.840 -0.151 0.000 0.805 157 L CB 1.120 43.064 42.059 -0.191 0.000 1.174 157 L HN 0.445 nan 8.230 nan 0.000 0.434 158 K N 2.741 123.119 120.400 -0.036 0.000 2.482 158 K HA 0.297 4.615 4.320 -0.004 0.000 0.251 158 K C -1.173 175.432 176.600 0.009 0.000 0.936 158 K CA -0.646 55.634 56.287 -0.011 0.000 0.791 158 K CB 2.193 34.687 32.500 -0.010 0.000 1.213 158 K HN 0.708 nan 8.250 nan 0.000 0.428 159 C N 5.909 125.216 119.300 0.012 0.000 2.648 159 C HA 0.295 4.753 4.460 -0.004 0.000 0.419 159 C C -1.389 173.610 174.990 0.016 0.000 1.352 159 C CA -1.491 57.538 59.018 0.019 0.000 1.816 159 C CB 0.012 27.762 27.740 0.017 0.000 2.598 159 C HN 0.678 nan 8.230 nan 0.000 0.598 160 P HA 0.075 nan 4.420 nan 0.000 0.251 160 P C 0.816 178.124 177.300 0.013 0.000 1.223 160 P CA 0.777 63.887 63.100 0.017 0.000 0.796 160 P CB 0.283 31.996 31.700 0.021 0.000 1.068 161 E N 0.068 120.276 120.200 0.013 0.000 2.110 161 E HA -0.050 4.298 4.350 -0.004 0.000 0.193 161 E C 1.560 178.166 176.600 0.009 0.000 0.950 161 E CA 0.946 57.352 56.400 0.011 0.000 0.840 161 E CB -0.864 28.842 29.700 0.011 0.000 0.809 161 E HN 0.209 nan 8.360 nan 0.000 0.465 162 C N -0.885 118.421 119.300 0.010 0.000 2.791 162 C HA 0.645 5.102 4.460 -0.004 0.000 0.270 162 C C 1.842 176.837 174.990 0.007 0.000 1.257 162 C CA 0.453 59.475 59.018 0.008 0.000 1.699 162 C CB -0.513 27.233 27.740 0.009 0.000 1.904 162 C HN 0.592 nan 8.230 nan 0.000 0.603 163 G N 1.426 110.231 108.800 0.007 0.000 2.212 163 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.266 163 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.266 163 G C 0.457 175.360 174.900 0.004 0.000 0.978 163 G CA 0.583 45.687 45.100 0.006 0.000 0.632 163 G HN 1.028 nan 8.290 nan 0.000 0.537 164 R N -0.077 120.427 120.500 0.005 0.000 2.802 164 R HA 0.351 4.688 4.340 -0.004 0.000 0.264 164 R C -0.299 176.002 176.300 0.001 0.000 0.996 164 R CA 0.718 56.821 56.100 0.004 0.000 1.123 164 R CB 0.269 30.573 30.300 0.007 0.000 0.996 164 R HN 0.261 nan 8.270 nan 0.000 0.444 165 V N 2.769 122.682 119.914 -0.002 0.000 2.709 165 V HA 0.373 4.491 4.120 -0.004 0.000 0.308 165 V C -0.794 175.294 176.094 -0.010 0.000 1.062 165 V CA -0.648 61.646 62.300 -0.009 0.000 0.901 165 V CB 1.992 33.808 31.823 -0.012 0.000 1.003 165 V HN 0.901 nan 8.190 nan 0.000 0.425 166 E N 2.417 122.606 120.200 -0.018 0.000 2.393 166 E HA 0.578 4.925 4.350 -0.004 0.000 0.273 166 E C -1.300 175.280 176.600 -0.033 0.000 0.918 166 E CA -1.056 55.334 56.400 -0.017 0.000 0.773 166 E CB 3.356 33.052 29.700 -0.007 0.000 1.275 166 E HN 0.489 nan 8.360 nan 0.000 0.451 167 K N 2.027 122.411 120.400 -0.026 0.000 2.345 167 K HA 0.440 4.757 4.320 -0.004 0.000 0.255 167 K C -0.921 175.663 176.600 -0.028 0.000 0.934 167 K CA -0.545 55.722 56.287 -0.033 0.000 0.801 167 K CB 1.124 33.611 32.500 -0.022 0.000 1.137 167 K HN 0.539 nan 8.250 nan 0.000 0.424 168 R N 1.589 122.065 120.500 -0.040 0.000 2.795 168 R HA 0.366 4.704 4.340 -0.004 0.000 0.268 168 R C -0.996 175.290 176.300 -0.023 0.000 1.041 168 R CA -1.261 54.824 56.100 -0.024 0.000 0.927 168 R CB 0.291 30.582 30.300 -0.015 0.000 1.235 168 R HN 0.157 nan 8.270 nan 0.000 0.463 169 K N 2.285 122.684 120.400 -0.002 0.000 2.166 169 K HA 0.218 4.535 4.320 -0.004 0.000 0.273 169 K C -0.295 176.312 176.600 0.013 0.000 1.095 169 K CA 0.013 56.304 56.287 0.008 0.000 0.985 169 K CB -0.669 31.843 32.500 0.020 0.000 1.172 169 K HN 0.481 nan 8.250 nan 0.000 0.401 170 I N 2.038 122.602 120.570 -0.010 0.000 2.441 170 I HA -0.011 4.156 4.170 -0.004 0.000 0.287 170 I C 1.090 177.239 176.117 0.052 0.000 1.049 170 I CA -0.274 61.020 61.300 -0.009 0.000 1.381 170 I CB 1.135 39.068 38.000 -0.111 0.000 1.409 170 I HN 0.382 nan 8.210 nan 0.000 0.523 171 S N 3.366 119.138 115.700 0.119 0.000 2.592 171 S HA 0.081 4.549 4.470 -0.004 0.000 0.271 171 S C 1.432 176.107 174.600 0.125 0.000 1.326 171 S CA -0.197 58.073 58.200 0.117 0.000 1.024 171 S CB 1.047 64.326 63.200 0.132 0.000 0.921 171 S HN 0.794 nan 8.310 nan 0.000 0.527 172 T N 0.298 114.909 114.554 0.095 0.000 3.051 172 T HA 0.017 4.364 4.350 -0.004 0.000 0.269 172 T C 0.617 175.380 174.700 0.104 0.000 1.127 172 T CA 0.902 63.053 62.100 0.085 0.000 1.107 172 T CB -0.268 68.636 68.868 0.060 0.000 0.898 172 T HN 0.580 nan 8.240 nan 0.000 0.517 173 D N 0.122 120.594 120.400 0.120 0.000 2.339 173 D HA 0.134 4.772 4.640 -0.004 0.000 0.217 173 D C -0.086 176.286 176.300 0.120 0.000 1.050 173 D CA -0.334 53.733 54.000 0.111 0.000 0.856 173 D CB -0.366 40.503 40.800 0.115 0.000 0.922 173 D HN 0.548 nan 8.370 nan 0.000 0.518 174 Y N 1.036 121.358 120.300 0.037 0.000 2.805 174 Y HA 0.154 4.701 4.550 -0.004 0.000 0.331 174 Y C 1.687 177.601 175.900 0.024 0.000 1.241 174 Y CA 1.357 59.473 58.100 0.026 0.000 1.546 174 Y CB 0.372 38.842 38.460 0.017 0.000 1.248 174 Y HN 0.240 nan 8.280 nan 0.000 0.559 175 G N 4.333 112.931 108.800 -0.337 0.000 2.179 175 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.260 175 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.260 175 G C 1.047 175.919 174.900 -0.047 0.000 0.977 175 G CA 0.585 45.588 45.100 -0.162 0.000 0.641 175 G HN 0.667 nan 8.290 nan 0.000 0.533 176 K N 0.301 120.692 120.400 -0.015 0.000 2.400 176 K HA 0.365 4.683 4.320 -0.004 0.000 0.194 176 K C 1.855 178.462 176.600 0.012 0.000 1.033 176 K CA 0.521 56.817 56.287 0.015 0.000 1.021 176 K CB 0.065 32.587 32.500 0.038 0.000 0.808 176 K HN 1.295 nan 8.250 nan 0.000 0.505 177 G N 2.281 111.080 108.800 -0.002 0.000 2.198 177 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.260 177 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.260 177 G C -0.491 174.462 174.900 0.088 0.000 1.025 177 G CA 0.530 45.644 45.100 0.023 0.000 0.769 177 G HN 0.428 nan 8.290 nan 0.000 0.507 178 E N -1.156 119.116 120.200 0.121 0.000 2.429 178 E HA 0.764 5.112 4.350 -0.004 0.000 0.276 178 E C -0.008 176.768 176.600 0.293 0.000 0.953 178 E CA -0.985 55.516 56.400 0.167 0.000 0.787 178 E CB 1.969 31.703 29.700 0.057 0.000 1.307 178 E HN 0.586 nan 8.360 nan 0.000 0.458 179 W N 0.000 121.292 121.300 -0.014 0.000 2.388 179 W HA 0.000 4.657 4.660 -0.005 0.000 0.303 179 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 179 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535