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 1qyr_1_A DATA FIRST_RESID 17 DATA SEQUENCE QNFLNDQFVI DSIVSAINPQ KGQAMVEIGP GLAALTEPVG ERLDQLTVIE DATA SEQUENCE LDRDLAARLQ THPFLGPKLT IYQQDAMTFN FGELAEKMGQ PLRVFGNLPY DATA SEQUENCE NISTPLMFHL FSYTDAIADM HFMLQKEVVN RLVAGPNSKA YGRLSVMAQY DATA SEQUENCE YCNVIPVLEV PPSAFTPPPK VDSAVVRLVP HATMPHPVKD VRVLSRITTE DATA SEQUENCE AFNQRRKTIR NSLGNLFSVE VLTGMGIDPA MRAENISVAQ YCQMANYLAE DATA SEQUENCE NA 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.570 176.000 -0.717 0.000 1.003 17 Q CA 0.000 55.478 55.803 -0.541 0.000 1.022 17 Q CB 0.000 28.592 28.738 -0.244 0.000 1.108 18 N N 1.225 119.629 118.700 -0.493 0.000 2.508 18 N HA 0.533 5.272 4.740 -0.001 0.000 0.253 18 N C -1.075 174.347 175.510 -0.146 0.000 1.145 18 N CA -0.185 52.687 53.050 -0.297 0.000 0.973 18 N CB 0.073 38.355 38.487 -0.343 0.000 1.305 18 N HN 0.413 nan 8.380 nan 0.000 0.506 19 F N 1.533 121.595 119.950 0.186 0.000 2.438 19 F HA 0.188 4.715 4.527 -0.001 0.000 0.356 19 F C 0.629 176.572 175.800 0.238 0.000 1.099 19 F CA -0.992 57.121 58.000 0.189 0.000 1.185 19 F CB 0.421 39.480 39.000 0.099 0.000 1.115 19 F HN 0.263 nan 8.300 nan 0.000 0.526 20 L N 4.230 125.675 121.223 0.371 0.000 2.477 20 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 20 L C 0.660 177.544 176.870 0.023 0.000 1.157 20 L CA 0.490 55.355 54.840 0.042 0.000 0.889 20 L CB -0.021 42.039 42.059 0.001 0.000 1.158 20 L HN 0.793 nan 8.230 nan 0.000 0.473 21 N N 1.528 120.186 118.700 -0.070 0.000 2.211 21 N HA 0.031 4.770 4.740 -0.001 0.000 0.216 21 N C -0.091 175.367 175.510 -0.087 0.000 1.240 21 N CA -0.259 52.772 53.050 -0.033 0.000 0.895 21 N CB 0.076 38.577 38.487 0.024 0.000 1.102 21 N HN 0.624 nan 8.380 nan 0.000 0.498 22 D N 1.042 121.361 120.400 -0.136 0.000 2.371 22 D HA -0.047 4.592 4.640 -0.001 0.000 0.256 22 D C 0.532 176.747 176.300 -0.143 0.000 1.193 22 D CA 0.054 53.973 54.000 -0.134 0.000 0.881 22 D CB 1.463 42.197 40.800 -0.110 0.000 1.143 22 D HN 0.250 nan 8.370 nan 0.000 0.473 23 Q N 3.660 123.323 119.800 -0.228 0.000 2.096 23 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 23 Q C 1.375 177.283 176.000 -0.154 0.000 0.982 23 Q CA 1.810 57.468 55.803 -0.242 0.000 0.850 23 Q CB -0.186 28.332 28.738 -0.366 0.000 0.901 23 Q HN 0.585 nan 8.270 nan 0.000 0.422 24 F N -0.947 118.985 119.950 -0.030 0.000 2.134 24 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 24 F C 2.287 178.065 175.800 -0.036 0.000 1.097 24 F CA 0.750 58.733 58.000 -0.028 0.000 1.264 24 F CB -1.067 37.919 39.000 -0.023 0.000 1.001 24 F HN -0.060 nan 8.300 nan 0.000 0.479 25 V N 0.412 120.395 119.914 0.116 0.000 2.295 25 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 25 V C 2.434 178.536 176.094 0.013 0.000 1.049 25 V CA 1.714 64.034 62.300 0.034 0.000 1.024 25 V CB -0.677 31.114 31.823 -0.054 0.000 0.648 25 V HN 0.258 nan 8.190 nan 0.000 0.447 26 I N 0.256 120.819 120.570 -0.012 0.000 2.151 26 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 26 I C 2.311 178.430 176.117 0.004 0.000 1.080 26 I CA 1.964 63.259 61.300 -0.009 0.000 1.339 26 I CB -0.544 37.443 38.000 -0.021 0.000 1.039 26 I HN 0.336 nan 8.210 nan 0.000 0.409 27 D N 0.394 120.810 120.400 0.027 0.000 2.104 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 27 D C 2.402 178.711 176.300 0.016 0.000 0.994 27 D CA 1.883 55.901 54.000 0.032 0.000 0.830 27 D CB -0.335 40.518 40.800 0.088 0.000 0.959 27 D HN 0.399 nan 8.370 nan 0.000 0.452 28 S N 0.089 115.808 115.700 0.032 0.000 2.382 28 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 28 S C 2.220 176.815 174.600 -0.007 0.000 1.027 28 S CA 0.685 58.894 58.200 0.015 0.000 0.991 28 S CB -0.635 62.582 63.200 0.028 0.000 0.823 28 S HN 0.285 nan 8.310 nan 0.000 0.469 29 I N 1.257 121.822 120.570 -0.009 0.000 2.252 29 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 29 I C 2.486 178.538 176.117 -0.109 0.000 1.102 29 I CA 0.882 62.163 61.300 -0.032 0.000 1.385 29 I CB -0.498 37.505 38.000 0.005 0.000 1.064 29 I HN 0.209 nan 8.210 nan 0.000 0.414 30 V N 0.152 120.007 119.914 -0.098 0.000 2.295 30 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 30 V C 2.652 178.660 176.094 -0.145 0.000 1.049 30 V CA 2.279 64.492 62.300 -0.145 0.000 1.024 30 V CB -0.678 31.086 31.823 -0.098 0.000 0.648 30 V HN 0.483 nan 8.190 nan 0.000 0.447 31 S N -0.082 115.564 115.700 -0.090 0.000 2.359 31 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 31 S C 2.138 176.685 174.600 -0.088 0.000 1.035 31 S CA 1.884 60.040 58.200 -0.073 0.000 1.018 31 S CB -0.391 62.786 63.200 -0.039 0.000 0.876 31 S HN 0.623 nan 8.310 nan 0.000 0.448 32 A N 1.431 124.196 122.820 -0.090 0.000 1.858 32 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 32 A C 2.188 179.651 177.584 -0.202 0.000 1.190 32 A CA 1.656 53.645 52.037 -0.080 0.000 0.617 32 A CB -0.899 18.090 19.000 -0.020 0.000 0.827 32 A HN 0.636 nan 8.150 nan 0.000 0.443 33 I N -1.008 119.307 120.570 -0.425 0.000 2.226 33 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 33 I C 0.924 176.841 176.117 -0.333 0.000 1.100 33 I CA 1.175 62.071 61.300 -0.674 0.000 1.374 33 I CB -0.491 37.072 38.000 -0.727 0.000 1.057 33 I HN 0.525 nan 8.210 nan 0.000 0.413 34 N N 0.579 119.139 118.700 -0.234 0.000 2.671 34 N HA -0.115 4.625 4.740 -0.001 0.000 0.261 34 N C -2.333 173.090 175.510 -0.144 0.000 1.053 34 N CA 0.050 53.012 53.050 -0.148 0.000 0.732 34 N CB -0.664 37.768 38.487 -0.092 0.000 0.887 34 N HN 0.193 nan 8.380 nan 0.000 0.546 35 P HA 0.113 nan 4.420 nan 0.000 0.271 35 P C -0.667 176.577 177.300 -0.093 0.000 1.216 35 P CA 0.321 63.329 63.100 -0.153 0.000 0.771 35 P CB 0.825 32.410 31.700 -0.193 0.000 0.864 36 Q N 1.677 121.439 119.800 -0.064 0.000 2.365 36 Q HA 0.289 4.628 4.340 -0.001 0.000 0.269 36 Q C 0.015 175.999 176.000 -0.027 0.000 1.061 36 Q CA -1.128 54.650 55.803 -0.041 0.000 0.816 36 Q CB 2.020 30.739 28.738 -0.032 0.000 1.325 36 Q HN 0.306 nan 8.270 nan 0.000 0.446 37 K N 0.250 120.637 120.400 -0.021 0.000 2.561 37 K HA 0.053 4.373 4.320 -0.001 0.000 0.280 37 K C 1.030 177.628 176.600 -0.004 0.000 0.975 37 K CA 1.670 57.950 56.287 -0.011 0.000 1.024 37 K CB 0.072 32.565 32.500 -0.010 0.000 0.883 37 K HN 0.900 nan 8.250 nan 0.000 0.496 38 G N 2.517 111.320 108.800 0.005 0.000 2.268 38 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.240 38 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.240 38 G C -0.013 174.897 174.900 0.016 0.000 1.010 38 G CA 0.225 45.331 45.100 0.011 0.000 0.618 38 G HN 0.599 nan 8.290 nan 0.000 0.516 39 Q N 0.537 120.345 119.800 0.013 0.000 2.340 39 Q HA 0.598 4.937 4.340 -0.001 0.000 0.249 39 Q C 0.287 176.310 176.000 0.038 0.000 0.957 39 Q CA 0.231 56.047 55.803 0.021 0.000 0.882 39 Q CB 1.364 30.107 28.738 0.008 0.000 1.235 39 Q HN 0.736 nan 8.270 nan 0.000 0.439 40 A N 4.081 126.933 122.820 0.053 0.000 2.366 40 A HA 0.420 4.739 4.320 -0.001 0.000 0.322 40 A C -0.324 177.322 177.584 0.104 0.000 1.397 40 A CA -0.453 51.630 52.037 0.076 0.000 0.984 40 A CB 0.081 19.128 19.000 0.079 0.000 1.149 40 A HN 0.648 nan 8.150 nan 0.000 0.540 41 M N 2.475 122.151 119.600 0.127 0.000 2.363 41 M HA 0.524 5.004 4.480 -0.001 0.000 0.343 41 M C -0.709 175.733 176.300 0.237 0.000 1.165 41 M CA -0.663 54.761 55.300 0.207 0.000 1.046 41 M CB 1.782 34.511 32.600 0.215 0.000 1.648 41 M HN 0.396 nan 8.290 nan 0.000 0.452 42 V N 2.824 122.893 119.914 0.258 0.000 2.569 42 V HA 0.384 4.503 4.120 -0.001 0.000 0.301 42 V C -1.221 174.801 176.094 -0.121 0.000 1.044 42 V CA -0.376 61.990 62.300 0.109 0.000 0.874 42 V CB 2.062 33.963 31.823 0.129 0.000 1.002 42 V HN 0.985 nan 8.190 nan 0.000 0.424 43 E N 5.641 125.614 120.200 -0.378 0.000 2.197 43 E HA 0.532 4.882 4.350 -0.001 0.000 0.281 43 E C -0.934 175.459 176.600 -0.345 0.000 0.995 43 E CA -0.713 55.189 56.400 -0.831 0.000 0.808 43 E CB 1.459 30.573 29.700 -0.977 0.000 1.093 43 E HN 0.756 nan 8.360 nan 0.000 0.394 44 I N 3.728 124.155 120.570 -0.239 0.000 2.304 44 I HA 0.300 4.469 4.170 -0.001 0.000 0.291 44 I C 0.714 176.775 176.117 -0.092 0.000 1.018 44 I CA -0.058 61.182 61.300 -0.100 0.000 1.260 44 I CB 1.380 39.373 38.000 -0.011 0.000 1.390 44 I HN 0.857 nan 8.210 nan 0.000 0.475 45 G N 7.738 116.498 108.800 -0.066 0.000 2.368 45 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.290 45 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.290 45 G C -1.451 173.454 174.900 0.009 0.000 1.098 45 G CA -0.484 44.606 45.100 -0.017 0.000 1.073 45 G HN 0.554 nan 8.290 nan 0.000 0.511 46 P HA -0.058 nan 4.420 nan 0.000 0.219 46 P C 2.005 179.361 177.300 0.094 0.000 1.146 46 P CA 2.117 65.226 63.100 0.016 0.000 0.808 46 P CB -0.072 31.623 31.700 -0.008 0.000 0.779 47 G N 0.840 109.723 108.800 0.138 0.000 2.596 47 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.304 47 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.304 47 G C 0.542 175.466 174.900 0.040 0.000 1.189 47 G CA 0.415 45.672 45.100 0.260 0.000 0.986 47 G HN 0.359 nan 8.290 nan 0.000 0.548 48 L N 2.005 123.181 121.223 -0.077 0.000 2.688 48 L HA 0.482 4.822 4.340 -0.001 0.000 0.234 48 L C 1.980 178.825 176.870 -0.043 0.000 1.192 48 L CA 0.803 55.538 54.840 -0.174 0.000 0.984 48 L CB -0.256 41.580 42.059 -0.372 0.000 1.232 48 L HN 1.874 nan 8.230 nan 0.000 0.465 49 A N -0.430 122.398 122.820 0.014 0.000 2.887 49 A HA -0.321 3.998 4.320 -0.001 0.000 0.257 49 A C 1.890 179.499 177.584 0.042 0.000 1.372 49 A CA 0.850 52.901 52.037 0.024 0.000 0.879 49 A CB -1.679 17.316 19.000 -0.010 0.000 1.082 49 A HN 0.541 nan 8.150 nan 0.000 0.703 50 A N -0.780 122.078 122.820 0.064 0.000 1.892 50 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 50 A C 1.971 179.598 177.584 0.072 0.000 1.188 50 A CA 1.945 54.019 52.037 0.062 0.000 0.631 50 A CB -0.407 18.641 19.000 0.081 0.000 0.822 50 A HN 1.140 nan 8.150 nan 0.000 0.447 51 L N -1.365 119.932 121.223 0.124 0.000 2.354 51 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 51 L C 2.582 179.560 176.870 0.180 0.000 1.091 51 L CA 1.094 56.032 54.840 0.164 0.000 0.828 51 L CB -0.692 41.551 42.059 0.306 0.000 0.973 51 L HN 0.329 nan 8.230 nan 0.000 0.461 52 T N -0.490 114.163 114.554 0.164 0.000 2.708 52 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 52 T C 1.647 176.369 174.700 0.038 0.000 1.037 52 T CA 1.407 63.587 62.100 0.134 0.000 1.146 52 T CB -0.150 68.750 68.868 0.054 0.000 0.865 52 T HN 0.340 nan 8.240 nan 0.000 0.435 53 E N 0.971 121.162 120.200 -0.015 0.000 2.012 53 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 53 E C -0.409 176.180 176.600 -0.018 0.000 1.007 53 E CA 1.468 57.831 56.400 -0.061 0.000 0.816 53 E CB -0.817 28.866 29.700 -0.028 0.000 0.762 53 E HN 0.423 nan 8.360 nan 0.000 0.451 54 P HA -0.098 nan 4.420 nan 0.000 0.217 54 P C 1.587 178.860 177.300 -0.044 0.000 1.150 54 P CA 1.057 64.145 63.100 -0.019 0.000 0.832 54 P CB 0.036 31.724 31.700 -0.020 0.000 0.787 55 V N 0.791 120.675 119.914 -0.051 0.000 2.307 55 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 55 V C 2.881 178.949 176.094 -0.043 0.000 1.045 55 V CA 2.495 64.734 62.300 -0.102 0.000 1.024 55 V CB -1.920 29.781 31.823 -0.203 0.000 0.651 55 V HN 0.164 nan 8.190 nan 0.000 0.449 56 G N -1.100 107.700 108.800 0.001 0.000 2.432 56 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 56 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 56 G C 1.484 176.382 174.900 -0.004 0.000 1.135 56 G CA 0.782 45.887 45.100 0.008 0.000 0.767 56 G HN 0.552 nan 8.290 nan 0.000 0.550 57 E N 0.041 120.232 120.200 -0.015 0.000 2.267 57 E HA -0.077 4.273 4.350 -0.001 0.000 0.197 57 E C 2.334 178.913 176.600 -0.034 0.000 0.998 57 E CA 0.364 56.750 56.400 -0.023 0.000 0.830 57 E CB 0.030 29.714 29.700 -0.026 0.000 0.751 57 E HN 0.340 nan 8.360 nan 0.000 0.491 58 R N -0.590 119.888 120.500 -0.037 0.000 2.312 58 R HA 0.197 4.537 4.340 -0.001 0.000 0.205 58 R C 0.310 176.592 176.300 -0.030 0.000 0.904 58 R CA 0.115 56.190 56.100 -0.042 0.000 1.052 58 R CB 0.519 30.784 30.300 -0.059 0.000 1.014 58 R HN 0.089 nan 8.270 nan 0.000 0.503 59 L N -0.524 120.688 121.223 -0.018 0.000 2.303 59 L HA 0.308 4.648 4.340 -0.001 0.000 0.266 59 L C 0.481 177.355 176.870 0.006 0.000 1.011 59 L CA -0.727 54.111 54.840 -0.003 0.000 0.818 59 L CB 1.561 43.625 42.059 0.008 0.000 1.326 59 L HN -0.229 nan 8.230 nan 0.000 0.435 60 D N -0.570 119.837 120.400 0.012 0.000 2.301 60 D HA 0.074 4.713 4.640 -0.001 0.000 0.206 60 D C 0.056 176.371 176.300 0.026 0.000 0.979 60 D CA 0.939 54.949 54.000 0.018 0.000 0.874 60 D CB 0.561 41.370 40.800 0.015 0.000 0.968 60 D HN 0.343 nan 8.370 nan 0.000 0.510 61 Q N -0.659 119.160 119.800 0.031 0.000 2.462 61 Q HA 0.663 5.002 4.340 -0.001 0.000 0.285 61 Q C -1.797 174.233 176.000 0.050 0.000 1.035 61 Q CA -0.740 55.085 55.803 0.037 0.000 0.799 61 Q CB 3.227 31.987 28.738 0.036 0.000 1.452 61 Q HN -0.002 nan 8.270 nan 0.000 0.404 62 L N -0.365 120.891 121.223 0.055 0.000 2.592 62 L HA 0.680 5.019 4.340 -0.001 0.000 0.258 62 L C -1.586 175.324 176.870 0.068 0.000 0.926 62 L CA 0.131 55.020 54.840 0.081 0.000 0.885 62 L CB 2.579 44.693 42.059 0.091 0.000 1.380 62 L HN 0.612 nan 8.230 nan 0.000 0.415 63 T N 3.731 118.338 114.554 0.088 0.000 2.859 63 T HA 0.797 5.146 4.350 -0.001 0.000 0.281 63 T C -0.700 174.019 174.700 0.031 0.000 1.005 63 T CA -0.191 61.953 62.100 0.075 0.000 1.025 63 T CB 1.560 70.513 68.868 0.141 0.000 0.977 63 T HN 0.802 nan 8.240 nan 0.000 0.458 64 V N 0.591 120.507 119.914 0.003 0.000 2.962 64 V HA 0.768 4.887 4.120 -0.001 0.000 0.313 64 V C -1.111 174.957 176.094 -0.045 0.000 1.099 64 V CA -1.170 61.100 62.300 -0.050 0.000 0.971 64 V CB 1.792 33.584 31.823 -0.052 0.000 1.028 64 V HN 0.855 nan 8.190 nan 0.000 0.430 65 I N 2.534 123.039 120.570 -0.107 0.000 2.411 65 I HA 0.698 4.868 4.170 -0.001 0.000 0.284 65 I C -0.760 175.318 176.117 -0.064 0.000 1.012 65 I CA -0.181 61.046 61.300 -0.122 0.000 1.119 65 I CB 1.710 39.524 38.000 -0.310 0.000 1.261 65 I HN 0.823 nan 8.210 nan 0.000 0.448 66 E N 5.819 126.008 120.200 -0.020 0.000 2.260 66 E HA 0.380 4.729 4.350 -0.001 0.000 0.266 66 E C -0.526 176.083 176.600 0.014 0.000 0.887 66 E CA -0.412 55.987 56.400 -0.001 0.000 0.777 66 E CB 1.869 31.572 29.700 0.005 0.000 1.205 66 E HN 0.568 nan 8.360 nan 0.000 0.414 67 L N 2.163 123.395 121.223 0.014 0.000 2.209 67 L HA 0.156 4.495 4.340 -0.001 0.000 0.207 67 L C 0.553 177.438 176.870 0.024 0.000 1.094 67 L CA 0.461 55.312 54.840 0.018 0.000 0.790 67 L CB 0.325 42.389 42.059 0.009 0.000 0.932 67 L HN 0.569 nan 8.230 nan 0.000 0.447 68 D N 0.397 120.817 120.400 0.034 0.000 2.338 68 D HA 0.001 4.641 4.640 -0.001 0.000 0.255 68 D C 1.074 177.392 176.300 0.031 0.000 1.237 68 D CA 0.082 54.107 54.000 0.041 0.000 0.883 68 D CB 1.031 41.875 40.800 0.072 0.000 1.087 68 D HN 0.066 nan 8.370 nan 0.000 0.485 69 R N 2.717 123.230 120.500 0.023 0.000 2.092 69 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 69 R C 1.229 177.536 176.300 0.011 0.000 1.119 69 R CA 0.864 56.973 56.100 0.015 0.000 0.970 69 R CB 0.181 30.489 30.300 0.012 0.000 0.864 69 R HN 0.560 nan 8.270 nan 0.000 0.440 70 D N 0.986 121.394 120.400 0.014 0.000 2.092 70 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 70 D C 1.991 178.291 176.300 0.001 0.000 0.994 70 D CA 1.287 55.292 54.000 0.007 0.000 0.828 70 D CB -0.110 40.696 40.800 0.011 0.000 0.963 70 D HN 0.215 nan 8.370 nan 0.000 0.450 71 L N 0.708 121.937 121.223 0.010 0.000 2.217 71 L HA -0.062 4.277 4.340 -0.001 0.000 0.211 71 L C 2.616 179.487 176.870 0.001 0.000 1.107 71 L CA 0.622 55.462 54.840 -0.001 0.000 0.783 71 L CB -0.392 41.679 42.059 0.019 0.000 0.919 71 L HN -0.049 nan 8.230 nan 0.000 0.442 72 A N 0.384 123.207 122.820 0.007 0.000 1.930 72 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 72 A C 2.549 180.130 177.584 -0.006 0.000 1.175 72 A CA 1.546 53.583 52.037 0.000 0.000 0.627 72 A CB -0.489 18.512 19.000 0.001 0.000 0.815 72 A HN 0.372 nan 8.150 nan 0.000 0.443 73 A N -0.033 122.783 122.820 -0.006 0.000 1.969 73 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 73 A C 2.200 179.778 177.584 -0.010 0.000 1.169 73 A CA 1.290 53.321 52.037 -0.010 0.000 0.635 73 A CB -0.391 18.603 19.000 -0.010 0.000 0.810 73 A HN 0.562 nan 8.150 nan 0.000 0.445 74 R N -0.421 120.073 120.500 -0.010 0.000 2.115 74 R HA 0.049 4.388 4.340 -0.001 0.000 0.226 74 R C 1.887 178.197 176.300 0.017 0.000 1.100 74 R CA 1.104 57.200 56.100 -0.008 0.000 0.980 74 R CB -0.475 29.814 30.300 -0.019 0.000 0.875 74 R HN 0.479 nan 8.270 nan 0.000 0.445 75 L N 0.663 121.894 121.223 0.014 0.000 2.017 75 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 75 L C 2.783 179.673 176.870 0.032 0.000 1.073 75 L CA 1.414 56.268 54.840 0.024 0.000 0.745 75 L CB -0.515 41.544 42.059 -0.001 0.000 0.894 75 L HN 0.256 nan 8.230 nan 0.000 0.432 76 Q N -0.062 119.744 119.800 0.009 0.000 2.181 76 Q HA -0.200 4.139 4.340 -0.001 0.000 0.205 76 Q C 1.815 177.818 176.000 0.005 0.000 0.980 76 Q CA 2.054 57.857 55.803 0.001 0.000 0.862 76 Q CB 0.052 28.782 28.738 -0.013 0.000 0.905 76 Q HN 0.611 nan 8.270 nan 0.000 0.429 77 T N -2.510 112.045 114.554 0.001 0.000 3.144 77 T HA 0.005 4.355 4.350 -0.001 0.000 0.249 77 T C 0.482 175.158 174.700 -0.040 0.000 1.089 77 T CA -0.359 61.725 62.100 -0.026 0.000 0.989 77 T CB -0.068 68.773 68.868 -0.044 0.000 0.992 77 T HN 0.202 nan 8.240 nan 0.000 0.540 78 H N 3.672 122.692 119.070 -0.084 0.000 2.975 78 H HA 0.134 4.690 4.556 -0.001 0.000 0.303 78 H C -1.533 173.688 175.328 -0.178 0.000 1.023 78 H CA -1.860 54.118 56.048 -0.116 0.000 1.473 78 H CB 1.578 31.303 29.762 -0.061 0.000 1.498 78 H HN 0.053 nan 8.280 nan 0.000 0.549 79 P HA -0.154 nan 4.420 nan 0.000 0.219 79 P C 0.770 177.888 177.300 -0.302 0.000 1.146 79 P CA 1.374 64.181 63.100 -0.489 0.000 0.808 79 P CB 0.028 31.159 31.700 -0.949 0.000 0.779 80 F N -2.343 117.775 119.950 0.280 0.000 2.553 80 F HA 0.116 4.642 4.527 -0.001 0.000 0.282 80 F C 2.222 178.098 175.800 0.128 0.000 1.089 80 F CA -0.493 57.623 58.000 0.194 0.000 1.411 80 F CB -0.640 38.477 39.000 0.195 0.000 1.125 80 F HN -0.255 nan 8.300 nan 0.000 0.610 81 L N 0.923 122.309 121.223 0.272 0.000 2.095 81 L HA 0.120 4.459 4.340 -0.001 0.000 0.204 81 L C 2.531 179.436 176.870 0.059 0.000 1.080 81 L CA 1.734 56.588 54.840 0.022 0.000 0.759 81 L CB -1.506 40.388 42.059 -0.275 0.000 0.914 81 L HN 0.144 nan 8.230 nan 0.000 0.439 82 G N 0.359 109.214 108.800 0.093 0.000 2.631 82 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.219 82 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.219 82 G C -0.546 174.376 174.900 0.036 0.000 1.214 82 G CA 1.144 46.274 45.100 0.050 0.000 0.785 82 G HN 0.331 nan 8.290 nan 0.000 0.596 83 P HA -0.026 nan 4.420 nan 0.000 0.220 83 P C 1.538 178.860 177.300 0.037 0.000 1.144 83 P CA 1.337 64.463 63.100 0.043 0.000 0.800 83 P CB 0.022 31.760 31.700 0.064 0.000 0.772 84 K N -1.702 118.724 120.400 0.044 0.000 2.379 84 K HA 0.140 4.459 4.320 -0.001 0.000 0.194 84 K C 0.549 177.161 176.600 0.020 0.000 1.031 84 K CA 0.063 56.371 56.287 0.035 0.000 1.037 84 K CB 0.138 32.664 32.500 0.043 0.000 0.824 84 K HN 0.175 nan 8.250 nan 0.000 0.516 85 L N 1.302 122.529 121.223 0.007 0.000 2.307 85 L HA 0.225 4.564 4.340 -0.001 0.000 0.282 85 L C -0.319 176.527 176.870 -0.040 0.000 1.051 85 L CA -0.389 54.445 54.840 -0.010 0.000 0.804 85 L CB 1.857 43.906 42.059 -0.015 0.000 1.197 85 L HN -0.078 nan 8.230 nan 0.000 0.431 86 T N 4.506 119.026 114.554 -0.058 0.000 2.758 86 T HA 0.549 4.899 4.350 -0.001 0.000 0.285 86 T C -0.162 174.417 174.700 -0.201 0.000 0.981 86 T CA -0.235 61.776 62.100 -0.148 0.000 0.965 86 T CB 0.806 69.592 68.868 -0.137 0.000 0.927 86 T HN 0.251 nan 8.240 nan 0.000 0.448 87 I N 3.687 124.104 120.570 -0.255 0.000 2.355 87 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 87 I C -0.923 175.024 176.117 -0.283 0.000 0.999 87 I CA -0.888 60.298 61.300 -0.191 0.000 1.163 87 I CB 0.956 38.896 38.000 -0.100 0.000 1.316 87 I HN 0.576 nan 8.210 nan 0.000 0.454 88 Y N 5.008 125.288 120.300 -0.034 0.000 2.404 88 Y HA 0.288 4.837 4.550 -0.001 0.000 0.344 88 Y C 0.424 176.313 175.900 -0.019 0.000 0.970 88 Y CA -0.533 57.566 58.100 -0.002 0.000 1.180 88 Y CB 0.905 39.381 38.460 0.025 0.000 1.138 88 Y HN 0.477 nan 8.280 nan 0.000 0.510 89 Q N 4.960 124.838 119.800 0.130 0.000 3.181 89 Q HA 0.138 4.477 4.340 -0.001 0.000 0.293 89 Q C -0.388 175.667 176.000 0.092 0.000 1.406 89 Q CA -0.381 55.468 55.803 0.077 0.000 1.026 89 Q CB 0.115 28.878 28.738 0.042 0.000 1.630 89 Q HN 0.695 nan 8.270 nan 0.000 0.553 90 Q N -0.850 119.010 119.800 0.101 0.000 2.626 90 Q HA 0.344 4.684 4.340 -0.001 0.000 0.300 90 Q C -1.386 174.645 176.000 0.052 0.000 0.988 90 Q CA -1.091 54.763 55.803 0.086 0.000 0.761 90 Q CB 1.050 29.866 28.738 0.131 0.000 1.494 90 Q HN 0.130 nan 8.270 nan 0.000 0.439 91 D N -0.121 120.306 120.400 0.045 0.000 2.390 91 D HA 0.321 4.960 4.640 -0.001 0.000 0.249 91 D C 0.487 176.817 176.300 0.049 0.000 1.144 91 D CA 0.441 54.456 54.000 0.024 0.000 0.880 91 D CB 1.486 42.291 40.800 0.008 0.000 1.182 91 D HN 0.672 nan 8.370 nan 0.000 0.451 92 A N 4.042 126.887 122.820 0.040 0.000 2.014 92 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 92 A C 1.933 179.636 177.584 0.198 0.000 1.163 92 A CA 0.861 52.973 52.037 0.125 0.000 0.652 92 A CB -0.594 18.486 19.000 0.133 0.000 0.808 92 A HN 0.694 nan 8.150 nan 0.000 0.449 93 M N 0.841 120.458 119.600 0.029 0.000 2.144 93 M HA -0.126 4.354 4.480 -0.001 0.000 0.260 93 M C 1.582 177.622 176.300 -0.433 0.000 1.067 93 M CA 2.334 57.550 55.300 -0.139 0.000 1.095 93 M CB -0.626 31.906 32.600 -0.112 0.000 1.365 93 M HN 0.500 nan 8.290 nan 0.000 0.406 94 T N -3.370 111.083 114.554 -0.169 0.000 3.252 94 T HA 0.235 4.584 4.350 -0.001 0.000 0.286 94 T C -0.021 174.721 174.700 0.069 0.000 1.013 94 T CA -0.649 61.380 62.100 -0.120 0.000 0.914 94 T CB -0.948 67.881 68.868 -0.064 0.000 1.131 94 T HN 0.148 nan 8.240 nan 0.000 0.529 95 F N 3.170 123.121 119.950 0.002 0.000 2.456 95 F HA 0.441 4.967 4.527 -0.001 0.000 0.358 95 F C 0.491 176.192 175.800 -0.165 0.000 1.095 95 F CA -1.040 56.831 58.000 -0.215 0.000 1.216 95 F CB 0.648 39.320 39.000 -0.546 0.000 1.125 95 F HN 0.029 nan 8.300 nan 0.000 0.549 96 N N 6.437 124.612 118.700 -0.875 0.000 2.671 96 N HA -0.008 4.731 4.740 -0.001 0.000 0.274 96 N C 0.628 175.636 175.510 -0.837 0.000 1.188 96 N CA 0.245 52.933 53.050 -0.604 0.000 1.065 96 N CB -0.437 37.789 38.487 -0.436 0.000 1.415 96 N HN 0.630 nan 8.380 nan 0.000 0.511 97 F N 0.468 120.052 119.950 -0.609 0.000 2.269 97 F HA -0.007 4.519 4.527 -0.001 0.000 0.301 97 F C 2.335 177.788 175.800 -0.577 0.000 1.082 97 F CA 1.094 58.811 58.000 -0.472 0.000 1.360 97 F CB -0.183 38.530 39.000 -0.478 0.000 1.041 97 F HN 0.475 nan 8.300 nan 0.000 0.512 98 G N -0.578 107.788 108.800 -0.724 0.000 2.394 98 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.215 98 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.215 98 G C 1.469 176.309 174.900 -0.100 0.000 1.165 98 G CA 0.868 45.836 45.100 -0.220 0.000 0.784 98 G HN 0.305 nan 8.290 nan 0.000 0.535 99 E N 0.172 120.275 120.200 -0.163 0.000 2.106 99 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 99 E C 2.263 178.795 176.600 -0.114 0.000 0.984 99 E CA 0.581 56.899 56.400 -0.135 0.000 0.806 99 E CB -0.422 29.157 29.700 -0.200 0.000 0.750 99 E HN 0.278 nan 8.360 nan 0.000 0.458 100 L N 0.104 121.241 121.223 -0.143 0.000 2.093 100 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 100 L C 2.145 179.045 176.870 0.050 0.000 1.085 100 L CA 2.013 56.849 54.840 -0.006 0.000 0.755 100 L CB -0.914 41.217 42.059 0.119 0.000 0.904 100 L HN 0.182 nan 8.230 nan 0.000 0.435 101 A N -0.866 121.976 122.820 0.037 0.000 1.933 101 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 101 A C 2.139 179.748 177.584 0.041 0.000 1.175 101 A CA 1.565 53.634 52.037 0.052 0.000 0.628 101 A CB -0.514 18.515 19.000 0.049 0.000 0.814 101 A HN 0.507 nan 8.150 nan 0.000 0.444 102 E N 0.349 120.563 120.200 0.024 0.000 2.077 102 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 102 E C 1.965 178.582 176.600 0.028 0.000 0.989 102 E CA 1.399 57.813 56.400 0.023 0.000 0.800 102 E CB -0.317 29.390 29.700 0.012 0.000 0.746 102 E HN 0.669 nan 8.360 nan 0.000 0.452 103 K N -0.078 120.340 120.400 0.031 0.000 2.057 103 K HA -0.012 4.308 4.320 -0.001 0.000 0.206 103 K C 2.008 178.641 176.600 0.056 0.000 1.050 103 K CA 0.929 57.243 56.287 0.045 0.000 0.935 103 K CB -0.039 32.497 32.500 0.061 0.000 0.715 103 K HN 0.056 nan 8.250 nan 0.000 0.439 104 M N -0.582 119.057 119.600 0.065 0.000 2.476 104 M HA 0.036 4.516 4.480 -0.001 0.000 0.262 104 M C 1.191 177.522 176.300 0.051 0.000 1.079 104 M CA 1.005 56.345 55.300 0.066 0.000 1.104 104 M CB -0.689 31.959 32.600 0.081 0.000 1.409 104 M HN 0.462 nan 8.290 nan 0.000 0.467 105 G N 2.255 111.081 108.800 0.045 0.000 2.160 105 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 105 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 105 G C 0.010 174.932 174.900 0.037 0.000 1.008 105 G CA 0.832 45.955 45.100 0.037 0.000 0.724 105 G HN 0.623 nan 8.290 nan 0.000 0.514 106 Q N -1.701 118.125 119.800 0.043 0.000 2.647 106 Q HA 0.620 4.960 4.340 -0.001 0.000 0.283 106 Q C -3.248 172.781 176.000 0.049 0.000 0.943 106 Q CA -1.987 53.841 55.803 0.042 0.000 0.813 106 Q CB 1.538 30.299 28.738 0.038 0.000 1.477 106 Q HN 0.121 nan 8.270 nan 0.000 0.393 107 P HA 0.045 nan 4.420 nan 0.000 0.266 107 P C -0.657 176.676 177.300 0.055 0.000 1.195 107 P CA 0.184 63.313 63.100 0.049 0.000 0.768 107 P CB 0.535 32.258 31.700 0.039 0.000 0.838 108 L N 3.406 124.668 121.223 0.065 0.000 2.312 108 L HA 0.376 4.715 4.340 -0.001 0.000 0.281 108 L C 1.273 178.184 176.870 0.068 0.000 1.070 108 L CA -0.561 54.330 54.840 0.086 0.000 0.805 108 L CB 0.575 42.712 42.059 0.131 0.000 1.174 108 L HN 0.191 nan 8.230 nan 0.000 0.434 109 R N 2.707 123.259 120.500 0.087 0.000 2.205 109 R HA 0.386 4.725 4.340 -0.001 0.000 0.342 109 R C -0.918 175.477 176.300 0.159 0.000 1.058 109 R CA -0.510 55.645 56.100 0.091 0.000 0.904 109 R CB 1.013 31.360 30.300 0.079 0.000 1.089 109 R HN 0.339 nan 8.270 nan 0.000 0.471 110 V N 5.420 125.384 119.914 0.083 0.000 2.509 110 V HA 0.505 4.624 4.120 -0.001 0.000 0.284 110 V C -0.108 176.049 176.094 0.104 0.000 1.047 110 V CA -0.448 61.903 62.300 0.085 0.000 0.952 110 V CB 0.721 32.523 31.823 -0.034 0.000 0.988 110 V HN 0.635 nan 8.190 nan 0.000 0.469 111 F N 1.194 121.145 119.950 0.002 0.000 2.662 111 F HA 1.020 5.546 4.527 -0.001 0.000 0.312 111 F C -0.104 175.843 175.800 0.246 0.000 1.113 111 F CA -0.433 57.578 58.000 0.019 0.000 0.951 111 F CB 2.071 41.074 39.000 0.004 0.000 1.344 111 F HN 0.891 nan 8.300 nan 0.000 0.462 112 G N 1.105 110.125 108.800 0.366 0.000 2.358 112 G HA2 0.237 4.196 3.960 -0.001 0.000 0.301 112 G HA3 0.237 4.196 3.960 -0.001 0.000 0.301 112 G C -2.570 172.502 174.900 0.287 0.000 1.539 112 G CA -1.268 43.957 45.100 0.209 0.000 0.893 112 G HN 0.889 nan 8.290 nan 0.000 0.636 113 N N 0.784 119.593 118.700 0.181 0.000 2.555 113 N HA 0.351 5.090 4.740 -0.001 0.000 0.244 113 N C 0.325 175.868 175.510 0.054 0.000 1.114 113 N CA -0.290 52.860 53.050 0.167 0.000 0.963 113 N CB -0.065 38.545 38.487 0.204 0.000 1.276 113 N HN 0.461 nan 8.380 nan 0.000 0.510 114 L N 3.650 124.875 121.223 0.003 0.000 2.349 114 L HA 0.398 4.737 4.340 -0.001 0.000 0.275 114 L C -1.710 175.091 176.870 -0.115 0.000 1.115 114 L CA -1.847 52.924 54.840 -0.114 0.000 0.820 114 L CB 0.531 42.435 42.059 -0.259 0.000 1.135 114 L HN 0.314 nan 8.230 nan 0.000 0.445 115 P HA -0.000 nan 4.420 nan 0.000 0.267 115 P C 0.807 178.033 177.300 -0.123 0.000 1.205 115 P CA 0.132 63.152 63.100 -0.132 0.000 0.765 115 P CB 0.213 31.841 31.700 -0.120 0.000 0.828 116 Y N 1.800 122.027 120.300 -0.121 0.000 2.283 116 Y HA -0.310 4.239 4.550 -0.001 0.000 0.285 116 Y C 2.146 177.996 175.900 -0.082 0.000 1.176 116 Y CA 2.327 60.368 58.100 -0.098 0.000 1.229 116 Y CB -1.763 36.639 38.460 -0.096 0.000 0.975 116 Y HN 0.388 nan 8.280 nan 0.000 0.537 117 N N 0.597 119.247 118.700 -0.084 0.000 2.188 117 N HA -0.057 4.682 4.740 -0.001 0.000 0.184 117 N C 1.201 176.672 175.510 -0.065 0.000 1.018 117 N CA 1.886 54.895 53.050 -0.069 0.000 0.858 117 N CB -0.347 38.100 38.487 -0.068 0.000 0.989 117 N HN 0.701 nan 8.380 nan 0.000 0.426 118 I N -2.294 118.227 120.570 -0.082 0.000 4.082 118 I HA 0.355 4.524 4.170 -0.001 0.000 0.337 118 I C 1.670 177.723 176.117 -0.108 0.000 1.352 118 I CA -0.054 61.196 61.300 -0.083 0.000 1.097 118 I CB -0.119 37.829 38.000 -0.087 0.000 1.048 118 I HN -0.011 nan 8.210 nan 0.000 0.393 119 S N 0.548 116.173 115.700 -0.125 0.000 2.368 119 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 119 S C 1.819 176.337 174.600 -0.136 0.000 1.030 119 S CA 2.012 60.105 58.200 -0.178 0.000 0.999 119 S CB -1.393 61.719 63.200 -0.148 0.000 0.844 119 S HN 0.520 nan 8.310 nan 0.000 0.459 120 T N 3.440 117.972 114.554 -0.036 0.000 2.770 120 T HA 0.078 4.428 4.350 -0.001 0.000 0.263 120 T C -0.659 174.150 174.700 0.181 0.000 1.039 120 T CA 1.319 63.466 62.100 0.077 0.000 1.142 120 T CB -1.323 67.621 68.868 0.127 0.000 0.868 120 T HN 0.416 nan 8.240 nan 0.000 0.435 121 P HA -0.014 nan 4.420 nan 0.000 0.217 121 P C 1.592 178.938 177.300 0.077 0.000 1.150 121 P CA 0.543 63.701 63.100 0.098 0.000 0.832 121 P CB -0.142 31.562 31.700 0.008 0.000 0.787 122 L N -1.376 119.829 121.223 -0.030 0.000 2.056 122 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 122 L C 2.324 179.084 176.870 -0.184 0.000 1.078 122 L CA 1.860 56.660 54.840 -0.066 0.000 0.749 122 L CB -1.230 40.718 42.059 -0.185 0.000 0.901 122 L HN -0.127 nan 8.230 nan 0.000 0.433 123 M N -1.779 117.619 119.600 -0.337 0.000 2.108 123 M HA -0.238 4.241 4.480 -0.001 0.000 0.261 123 M C 2.208 177.840 176.300 -1.114 0.000 1.066 123 M CA 1.900 56.755 55.300 -0.741 0.000 1.107 123 M CB -0.440 31.742 32.600 -0.695 0.000 1.356 123 M HN 0.210 nan 8.290 nan 0.000 0.406 124 F N -0.977 118.692 119.950 -0.470 0.000 2.186 124 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 124 F C 2.525 178.244 175.800 -0.135 0.000 1.090 124 F CA 1.766 59.654 58.000 -0.188 0.000 1.307 124 F CB -0.793 38.228 39.000 0.036 0.000 1.019 124 F HN 0.237 nan 8.300 nan 0.000 0.489 125 H N 0.356 119.429 119.070 0.005 0.000 2.319 125 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 125 H C 2.039 177.382 175.328 0.025 0.000 1.092 125 H CA 2.022 58.092 56.048 0.038 0.000 1.302 125 H CB -0.479 29.346 29.762 0.104 0.000 1.373 125 H HN 0.216 nan 8.280 nan 0.000 0.497 126 L N -0.944 120.142 121.223 -0.229 0.000 2.056 126 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 126 L C 2.370 179.147 176.870 -0.155 0.000 1.078 126 L CA 1.191 55.866 54.840 -0.275 0.000 0.749 126 L CB -0.539 41.288 42.059 -0.386 0.000 0.901 126 L HN 0.301 nan 8.230 nan 0.000 0.433 127 F N 0.063 119.827 119.950 -0.310 0.000 2.126 127 F HA -0.307 4.219 4.527 -0.001 0.000 0.299 127 F C 2.954 178.393 175.800 -0.602 0.000 1.096 127 F CA 0.997 58.625 58.000 -0.620 0.000 1.255 127 F CB -0.524 37.808 39.000 -1.114 0.000 0.997 127 F HN 0.242 nan 8.300 nan 0.000 0.479 128 S N -0.431 115.127 115.700 -0.236 0.000 2.440 128 S HA -0.263 4.206 4.470 -0.001 0.000 0.238 128 S C 1.322 175.762 174.600 -0.268 0.000 1.010 128 S CA 1.109 59.175 58.200 -0.222 0.000 0.972 128 S CB -1.137 61.905 63.200 -0.263 0.000 0.774 128 S HN 0.513 nan 8.310 nan 0.000 0.501 129 Y N 3.318 123.583 120.300 -0.058 0.000 2.490 129 Y HA 0.083 4.632 4.550 -0.001 0.000 0.281 129 Y C 2.148 178.057 175.900 0.015 0.000 1.174 129 Y CA 0.266 58.357 58.100 -0.015 0.000 1.295 129 Y CB -0.804 37.640 38.460 -0.027 0.000 1.062 129 Y HN 0.574 nan 8.280 nan 0.000 0.522 130 T N -1.954 112.671 114.554 0.118 0.000 9.697 130 T HA -0.501 3.849 4.350 -0.001 0.000 0.301 130 T C 1.310 176.073 174.700 0.104 0.000 1.577 130 T CA 1.817 63.989 62.100 0.120 0.000 1.753 130 T CB -1.230 67.723 68.868 0.141 0.000 2.069 130 T HN 0.282 nan 8.240 nan 0.000 0.499 131 D N 2.405 122.865 120.400 0.099 0.000 2.191 131 D HA -0.035 4.605 4.640 -0.001 0.000 0.195 131 D C 2.436 178.783 176.300 0.077 0.000 1.003 131 D CA 2.251 56.298 54.000 0.079 0.000 0.867 131 D CB -0.981 39.866 40.800 0.078 0.000 0.926 131 D HN 0.919 nan 8.370 nan 0.000 0.450 132 A N -0.231 122.651 122.820 0.104 0.000 2.121 132 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 132 A C 0.755 178.378 177.584 0.065 0.000 1.154 132 A CA 0.503 52.593 52.037 0.089 0.000 0.679 132 A CB -0.052 19.011 19.000 0.105 0.000 0.795 132 A HN 0.127 nan 8.150 nan 0.000 0.458 133 I N -0.639 119.964 120.570 0.055 0.000 2.339 133 I HA 0.386 4.555 4.170 -0.001 0.000 0.290 133 I C 1.285 177.410 176.117 0.013 0.000 0.994 133 I CA -0.297 61.016 61.300 0.021 0.000 1.191 133 I CB 0.549 38.541 38.000 -0.014 0.000 1.343 133 I HN 0.139 nan 8.210 nan 0.000 0.458 134 A N 5.521 128.348 122.820 0.011 0.000 1.854 134 A HA 0.006 4.325 4.320 -0.001 0.000 0.214 134 A C 0.519 178.089 177.584 -0.024 0.000 1.192 134 A CA 1.434 53.473 52.037 0.003 0.000 0.611 134 A CB -0.060 18.949 19.000 0.015 0.000 0.832 134 A HN 0.816 nan 8.150 nan 0.000 0.442 135 D N -3.219 117.160 120.400 -0.034 0.000 2.692 135 D HA 0.507 5.146 4.640 -0.001 0.000 0.290 135 D C -1.059 175.159 176.300 -0.137 0.000 1.281 135 D CA -0.509 53.438 54.000 -0.088 0.000 0.804 135 D CB 0.439 41.188 40.800 -0.086 0.000 1.331 135 D HN 0.116 nan 8.370 nan 0.000 0.432 136 M N 0.167 119.599 119.600 -0.280 0.000 2.386 136 M HA 0.379 4.858 4.480 -0.001 0.000 0.293 136 M C -1.528 174.389 176.300 -0.638 0.000 1.120 136 M CA -0.456 54.521 55.300 -0.538 0.000 0.909 136 M CB 2.618 34.821 32.600 -0.661 0.000 1.661 136 M HN 0.383 nan 8.290 nan 0.000 0.452 137 H N 2.554 121.255 119.070 -0.614 0.000 2.991 137 H HA 0.530 5.086 4.556 -0.001 0.000 0.304 137 H C -1.678 173.487 175.328 -0.272 0.000 1.040 137 H CA -0.036 55.824 56.048 -0.313 0.000 1.410 137 H CB 0.991 30.690 29.762 -0.105 0.000 1.529 137 H HN 0.465 nan 8.280 nan 0.000 0.509 138 F N 2.035 122.073 119.950 0.147 0.000 2.508 138 F HA 0.316 4.842 4.527 -0.001 0.000 0.325 138 F C 0.179 176.043 175.800 0.106 0.000 1.090 138 F CA -1.416 56.647 58.000 0.105 0.000 0.945 138 F CB 1.685 40.702 39.000 0.027 0.000 1.156 138 F HN 0.282 nan 8.300 nan 0.000 0.463 139 M N 4.767 124.570 119.600 0.338 0.000 2.146 139 M HA 0.512 4.991 4.480 -0.001 0.000 0.352 139 M C -1.583 174.810 176.300 0.156 0.000 1.343 139 M CA 0.346 55.790 55.300 0.241 0.000 1.115 139 M CB 0.059 32.821 32.600 0.270 0.000 1.657 139 M HN 0.493 nan 8.290 nan 0.000 0.471 140 L N 2.705 124.001 121.223 0.121 0.000 2.322 140 L HA 0.492 4.831 4.340 -0.001 0.000 0.252 140 L C -0.295 176.595 176.870 0.033 0.000 1.055 140 L CA -1.269 53.601 54.840 0.051 0.000 0.849 140 L CB 1.877 43.973 42.059 0.061 0.000 1.446 140 L HN 0.531 nan 8.230 nan 0.000 0.416 141 Q N 0.913 120.712 119.800 -0.002 0.000 2.330 141 Q HA -0.012 4.328 4.340 -0.001 0.000 0.279 141 Q C 0.625 176.641 176.000 0.026 0.000 1.024 141 Q CA 0.240 56.040 55.803 -0.004 0.000 0.900 141 Q CB 1.280 30.007 28.738 -0.019 0.000 1.221 141 Q HN 0.408 nan 8.270 nan 0.000 0.396 142 K N 2.333 122.754 120.400 0.035 0.000 2.063 142 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 142 K C 1.195 177.818 176.600 0.039 0.000 1.048 142 K CA 1.378 57.693 56.287 0.047 0.000 0.928 142 K CB 0.282 32.813 32.500 0.050 0.000 0.713 142 K HN 0.494 nan 8.250 nan 0.000 0.442 143 E N 0.440 120.658 120.200 0.029 0.000 2.204 143 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 143 E C 1.959 178.576 176.600 0.027 0.000 0.990 143 E CA 0.651 57.067 56.400 0.027 0.000 0.821 143 E CB -0.118 29.594 29.700 0.020 0.000 0.750 143 E HN 0.155 nan 8.360 nan 0.000 0.477 144 V N 0.259 120.189 119.914 0.026 0.000 2.358 144 V HA -0.195 3.924 4.120 -0.001 0.000 0.246 144 V C 2.448 178.568 176.094 0.042 0.000 1.047 144 V CA 1.150 63.468 62.300 0.029 0.000 1.035 144 V CB -0.395 31.442 31.823 0.023 0.000 0.658 144 V HN 0.079 nan 8.190 nan 0.000 0.452 145 V N 0.741 120.684 119.914 0.050 0.000 2.343 145 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 145 V C 2.342 178.468 176.094 0.053 0.000 1.051 145 V CA 2.115 64.450 62.300 0.058 0.000 1.036 145 V CB -0.906 30.956 31.823 0.064 0.000 0.654 145 V HN 0.566 nan 8.190 nan 0.000 0.451 146 N N 0.224 118.953 118.700 0.048 0.000 2.149 146 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 146 N C 1.957 177.499 175.510 0.054 0.000 1.019 146 N CA 1.382 54.462 53.050 0.049 0.000 0.857 146 N CB -0.347 38.167 38.487 0.045 0.000 0.997 146 N HN 0.493 nan 8.380 nan 0.000 0.426 147 R N 0.376 120.903 120.500 0.044 0.000 2.073 147 R HA 0.097 4.436 4.340 -0.001 0.000 0.229 147 R C 2.304 178.627 176.300 0.039 0.000 1.120 147 R CA 0.487 56.607 56.100 0.032 0.000 0.967 147 R CB -0.386 29.916 30.300 0.002 0.000 0.862 147 R HN 0.202 nan 8.270 nan 0.000 0.436 148 L N 0.073 121.323 121.223 0.045 0.000 2.043 148 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 148 L C 2.394 179.303 176.870 0.065 0.000 1.075 148 L CA 1.158 56.030 54.840 0.054 0.000 0.752 148 L CB -0.375 41.725 42.059 0.068 0.000 0.891 148 L HN 0.090 nan 8.230 nan 0.000 0.432 149 V N -0.402 119.553 119.914 0.069 0.000 3.235 149 V HA 0.217 4.336 4.120 -0.001 0.000 0.259 149 V C 1.412 177.566 176.094 0.101 0.000 1.133 149 V CA 0.347 62.691 62.300 0.073 0.000 1.128 149 V CB -0.081 31.774 31.823 0.055 0.000 0.757 149 V HN 0.310 nan 8.190 nan 0.000 0.469 150 A N 0.186 123.082 122.820 0.126 0.000 2.520 150 A HA 0.512 4.831 4.320 -0.001 0.000 0.235 150 A C 0.746 178.459 177.584 0.216 0.000 1.065 150 A CA 0.724 52.857 52.037 0.160 0.000 0.764 150 A CB -0.180 18.935 19.000 0.192 0.000 1.002 150 A HN 0.605 nan 8.150 nan 0.000 0.502 151 G N 0.912 109.739 108.800 0.046 0.000 2.601 151 G HA2 0.630 4.590 3.960 -0.001 0.000 0.317 151 G HA3 0.630 4.590 3.960 -0.001 0.000 0.317 151 G C -2.953 171.564 174.900 -0.637 0.000 1.246 151 G CA -1.690 43.306 45.100 -0.175 0.000 1.012 151 G HN 0.550 nan 8.290 nan 0.000 0.494 152 P HA 0.113 nan 4.420 nan 0.000 0.271 152 P C -0.253 176.843 177.300 -0.340 0.000 1.233 152 P CA -0.094 62.418 63.100 -0.980 0.000 0.789 152 P CB 0.363 31.739 31.700 -0.541 0.000 0.951 153 N N -2.671 115.948 118.700 -0.134 0.000 2.829 153 N HA -0.125 4.614 4.740 -0.001 0.000 0.250 153 N C -0.387 175.134 175.510 0.018 0.000 1.090 153 N CA 1.290 54.328 53.050 -0.022 0.000 0.781 153 N CB -2.090 36.372 38.487 -0.041 0.000 1.124 153 N HN 0.605 nan 8.380 nan 0.000 0.559 154 S N -1.803 113.932 115.700 0.058 0.000 2.599 154 S HA 0.578 5.047 4.470 -0.001 0.000 0.287 154 S C 0.878 175.566 174.600 0.146 0.000 1.105 154 S CA -0.833 57.417 58.200 0.085 0.000 0.899 154 S CB 3.138 66.374 63.200 0.061 0.000 1.100 154 S HN 0.064 nan 8.310 nan 0.000 0.482 155 K N 0.614 121.079 120.400 0.110 0.000 2.103 155 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 155 K C 2.087 178.755 176.600 0.113 0.000 1.048 155 K CA 1.591 57.943 56.287 0.108 0.000 0.930 155 K CB -0.594 31.950 32.500 0.074 0.000 0.716 155 K HN 0.762 nan 8.250 nan 0.000 0.444 156 A N -0.193 122.692 122.820 0.108 0.000 2.119 156 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 156 A C 0.380 178.025 177.584 0.102 0.000 1.152 156 A CA 0.226 52.315 52.037 0.086 0.000 0.708 156 A CB -0.347 18.698 19.000 0.075 0.000 0.805 156 A HN 0.359 nan 8.150 nan 0.000 0.460 157 Y N 0.947 121.255 120.300 0.012 0.000 2.569 157 Y HA 0.398 4.947 4.550 -0.001 0.000 0.332 157 Y C 0.770 176.576 175.900 -0.157 0.000 1.120 157 Y CA 0.373 58.467 58.100 -0.010 0.000 1.416 157 Y CB -0.030 38.489 38.460 0.099 0.000 1.210 157 Y HN 0.218 nan 8.280 nan 0.000 0.528 158 G N 5.180 113.519 108.800 -0.769 0.000 2.782 158 G HA2 0.175 4.134 3.960 -0.001 0.000 0.304 158 G HA3 0.175 4.134 3.960 -0.001 0.000 0.304 158 G C -0.022 173.935 174.900 -1.571 0.000 1.315 158 G CA -0.608 43.626 45.100 -1.444 0.000 0.791 158 G HN 0.579 nan 8.290 nan 0.000 0.519 159 R N -1.023 118.669 120.500 -1.347 0.000 2.117 159 R HA -0.092 4.247 4.340 -0.001 0.000 0.243 159 R C 2.377 178.497 176.300 -0.299 0.000 1.143 159 R CA 1.996 57.721 56.100 -0.625 0.000 0.968 159 R CB -0.351 29.805 30.300 -0.240 0.000 0.863 159 R HN 0.343 nan 8.270 nan 0.000 0.444 160 L N 0.650 121.747 121.223 -0.211 0.000 2.056 160 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 160 L C 1.950 178.783 176.870 -0.063 0.000 1.078 160 L CA 1.963 56.802 54.840 -0.003 0.000 0.749 160 L CB -0.560 41.525 42.059 0.043 0.000 0.901 160 L HN 0.148 nan 8.230 nan 0.000 0.433 161 S N -0.662 114.938 115.700 -0.167 0.000 2.368 161 S HA -0.242 4.227 4.470 -0.001 0.000 0.226 161 S C 1.975 176.531 174.600 -0.074 0.000 1.044 161 S CA 1.823 59.963 58.200 -0.100 0.000 1.062 161 S CB -0.972 62.146 63.200 -0.136 0.000 0.931 161 S HN 0.367 nan 8.310 nan 0.000 0.440 162 V N 2.253 122.039 119.914 -0.213 0.000 2.261 162 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 162 V C 2.498 178.586 176.094 -0.009 0.000 1.047 162 V CA 1.619 63.863 62.300 -0.093 0.000 1.015 162 V CB -0.714 30.962 31.823 -0.245 0.000 0.642 162 V HN 0.406 nan 8.190 nan 0.000 0.446 163 M N 0.211 119.808 119.600 -0.005 0.000 2.080 163 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 163 M C 2.442 178.748 176.300 0.009 0.000 1.068 163 M CA 2.364 57.717 55.300 0.089 0.000 1.109 163 M CB -1.727 31.080 32.600 0.346 0.000 1.342 163 M HN 0.404 nan 8.290 nan 0.000 0.405 164 A N -0.319 122.454 122.820 -0.077 0.000 1.908 164 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 164 A C 2.132 179.598 177.584 -0.195 0.000 1.181 164 A CA 1.676 53.553 52.037 -0.266 0.000 0.627 164 A CB -0.742 18.234 19.000 -0.040 0.000 0.818 164 A HN 0.642 nan 8.150 nan 0.000 0.445 165 Q N -2.381 117.406 119.800 -0.022 0.000 2.245 165 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 165 Q C 1.820 177.917 176.000 0.161 0.000 0.955 165 Q CA 1.175 57.023 55.803 0.075 0.000 0.870 165 Q CB -0.249 28.574 28.738 0.141 0.000 0.945 165 Q HN 0.875 nan 8.270 nan 0.000 0.461 166 Y N -0.276 120.001 120.300 -0.038 0.000 2.128 166 Y HA -0.333 4.216 4.550 -0.001 0.000 0.284 166 Y C 1.439 177.290 175.900 -0.082 0.000 1.154 166 Y CA 1.768 59.806 58.100 -0.104 0.000 1.149 166 Y CB -0.137 38.137 38.460 -0.311 0.000 0.976 166 Y HN 0.083 nan 8.280 nan 0.000 0.505 167 Y N -1.072 119.072 120.300 -0.258 0.000 2.286 167 Y HA 0.038 4.587 4.550 -0.001 0.000 0.293 167 Y C 0.836 176.463 175.900 -0.456 0.000 1.124 167 Y CA 0.237 58.081 58.100 -0.426 0.000 1.178 167 Y CB 0.077 38.120 38.460 -0.695 0.000 1.010 167 Y HN 0.007 nan 8.280 nan 0.000 0.536 168 C N -0.503 118.558 119.300 -0.399 0.000 3.090 168 C HA 0.292 4.751 4.460 -0.001 0.000 0.305 168 C C -0.527 174.115 174.990 -0.579 0.000 1.292 168 C CA -1.639 57.001 59.018 -0.630 0.000 1.482 168 C CB 1.188 28.750 27.740 -0.296 0.000 1.897 168 C HN 0.210 nan 8.230 nan 0.000 0.469 169 N N 0.787 119.158 118.700 -0.548 0.000 2.470 169 N HA 0.381 5.120 4.740 -0.001 0.000 0.268 169 N C -0.881 174.563 175.510 -0.110 0.000 1.136 169 N CA 0.130 53.081 53.050 -0.165 0.000 0.961 169 N CB 0.708 39.135 38.487 -0.100 0.000 1.067 169 N HN 0.451 nan 8.380 nan 0.000 0.468 170 V N 5.605 125.495 119.914 -0.040 0.000 2.347 170 V HA 0.418 4.537 4.120 -0.001 0.000 0.280 170 V C 0.153 176.237 176.094 -0.015 0.000 1.021 170 V CA -0.554 61.733 62.300 -0.022 0.000 0.847 170 V CB 0.612 32.444 31.823 0.014 0.000 0.990 170 V HN 0.516 nan 8.190 nan 0.000 0.444 171 I N 7.106 127.654 120.570 -0.036 0.000 2.466 171 I HA 0.367 4.536 4.170 -0.001 0.000 0.279 171 I C -2.614 173.494 176.117 -0.015 0.000 1.033 171 I CA -1.932 59.351 61.300 -0.028 0.000 1.123 171 I CB 1.992 39.963 38.000 -0.048 0.000 1.237 171 I HN 0.411 nan 8.210 nan 0.000 0.460 172 P HA 0.078 nan 4.420 nan 0.000 0.268 172 P C 0.419 177.738 177.300 0.032 0.000 1.204 172 P CA 0.004 63.120 63.100 0.027 0.000 0.768 172 P CB 1.390 33.110 31.700 0.033 0.000 0.842 173 V N 3.208 123.151 119.914 0.049 0.000 2.870 173 V HA 0.241 4.360 4.120 -0.001 0.000 0.232 173 V C 0.722 176.851 176.094 0.058 0.000 1.161 173 V CA 0.665 63.002 62.300 0.060 0.000 1.204 173 V CB -0.246 31.636 31.823 0.098 0.000 1.003 173 V HN 0.355 nan 8.190 nan 0.000 0.499 174 L N 0.151 121.415 121.223 0.068 0.000 2.434 174 L HA 0.525 4.864 4.340 -0.001 0.000 0.260 174 L C -1.137 175.777 176.870 0.073 0.000 0.983 174 L CA -0.387 54.491 54.840 0.064 0.000 0.820 174 L CB 3.234 45.334 42.059 0.067 0.000 1.361 174 L HN 0.210 nan 8.230 nan 0.000 0.410 175 E N 1.016 121.256 120.200 0.066 0.000 2.191 175 E HA 0.601 4.950 4.350 -0.001 0.000 0.278 175 E C -1.482 175.169 176.600 0.085 0.000 0.972 175 E CA -0.572 55.874 56.400 0.077 0.000 0.804 175 E CB 2.470 32.207 29.700 0.062 0.000 1.110 175 E HN 0.192 nan 8.360 nan 0.000 0.394 176 V N 5.176 125.161 119.914 0.119 0.000 2.525 176 V HA 0.351 4.470 4.120 -0.001 0.000 0.299 176 V C -2.262 173.942 176.094 0.184 0.000 1.034 176 V CA -1.821 60.559 62.300 0.132 0.000 0.863 176 V CB 1.455 33.367 31.823 0.149 0.000 0.999 176 V HN 0.644 nan 8.190 nan 0.000 0.423 177 P HA 0.274 nan 4.420 nan 0.000 0.274 177 P C -2.405 175.033 177.300 0.231 0.000 1.237 177 P CA -1.676 61.510 63.100 0.145 0.000 0.793 177 P CB 0.889 32.645 31.700 0.094 0.000 0.977 178 P HA -0.177 nan 4.420 nan 0.000 0.217 178 P C 1.688 179.148 177.300 0.266 0.000 1.148 178 P CA 1.894 65.144 63.100 0.250 0.000 0.828 178 P CB -0.371 31.400 31.700 0.119 0.000 0.783 179 S N -0.968 114.826 115.700 0.157 0.000 2.500 179 S HA -0.041 4.428 4.470 -0.001 0.000 0.239 179 S C 1.861 176.506 174.600 0.075 0.000 0.989 179 S CA 0.893 59.157 58.200 0.107 0.000 0.951 179 S CB -1.111 62.132 63.200 0.071 0.000 0.759 179 S HN 0.119 nan 8.310 nan 0.000 0.523 180 A N 0.087 122.932 122.820 0.042 0.000 2.206 180 A HA 0.452 4.771 4.320 -0.001 0.000 0.211 180 A C 0.308 177.705 177.584 -0.312 0.000 1.158 180 A CA -0.011 51.915 52.037 -0.184 0.000 0.761 180 A CB -0.363 18.421 19.000 -0.361 0.000 0.801 180 A HN 0.526 nan 8.150 nan 0.000 0.473 181 F N -1.386 118.592 119.950 0.046 0.000 2.538 181 F HA 0.542 5.068 4.527 -0.001 0.000 0.325 181 F C 0.148 175.983 175.800 0.059 0.000 1.066 181 F CA -0.620 57.412 58.000 0.054 0.000 0.946 181 F CB 2.170 41.188 39.000 0.030 0.000 1.199 181 F HN -0.282 nan 8.300 nan 0.000 0.473 182 T N 3.313 118.042 114.554 0.291 0.000 2.890 182 T HA 0.353 4.703 4.350 -0.001 0.000 0.295 182 T C -2.767 172.077 174.700 0.239 0.000 0.993 182 T CA -1.385 60.843 62.100 0.213 0.000 0.979 182 T CB 1.625 70.596 68.868 0.172 0.000 0.967 182 T HN 0.188 nan 8.240 nan 0.000 0.441 183 P HA 0.299 nan 4.420 nan 0.000 0.274 183 P C -2.795 174.566 177.300 0.102 0.000 1.237 183 P CA -1.869 61.292 63.100 0.101 0.000 0.793 183 P CB -0.301 31.431 31.700 0.053 0.000 0.977 184 P HA 0.188 nan 4.420 nan 0.000 0.271 184 P C -2.342 174.962 177.300 0.008 0.000 1.216 184 P CA -1.168 61.996 63.100 0.108 0.000 0.771 184 P CB -0.919 30.840 31.700 0.097 0.000 0.864 185 P HA 0.216 nan 4.420 nan 0.000 0.275 185 P C 0.642 177.905 177.300 -0.061 0.000 1.266 185 P CA -0.185 62.831 63.100 -0.141 0.000 0.793 185 P CB 0.780 32.304 31.700 -0.293 0.000 1.074 186 K N -0.860 119.502 120.400 -0.062 0.000 2.361 186 K HA 0.198 4.517 4.320 -0.001 0.000 0.196 186 K C 0.549 177.136 176.600 -0.021 0.000 1.039 186 K CA 0.312 56.580 56.287 -0.030 0.000 1.001 186 K CB 0.299 32.781 32.500 -0.030 0.000 0.795 186 K HN 0.114 nan 8.250 nan 0.000 0.495 187 V N 0.784 120.677 119.914 -0.035 0.000 3.102 187 V HA 0.173 4.292 4.120 -0.001 0.000 0.312 187 V C -1.378 174.716 176.094 -0.001 0.000 1.135 187 V CA -1.069 61.222 62.300 -0.015 0.000 1.022 187 V CB 2.106 33.917 31.823 -0.020 0.000 1.056 187 V HN 0.007 nan 8.190 nan 0.000 0.436 188 D N 2.070 122.486 120.400 0.026 0.000 2.423 188 D HA 0.361 5.001 4.640 -0.001 0.000 0.238 188 D C -0.150 176.182 176.300 0.054 0.000 1.142 188 D CA 0.721 54.755 54.000 0.057 0.000 0.884 188 D CB 0.956 41.791 40.800 0.058 0.000 1.199 188 D HN 0.557 nan 8.370 nan 0.000 0.438 189 S N -0.270 115.497 115.700 0.111 0.000 2.689 189 S HA 0.921 5.391 4.470 -0.001 0.000 0.306 189 S C -0.650 174.036 174.600 0.142 0.000 1.104 189 S CA -0.679 57.596 58.200 0.124 0.000 0.973 189 S CB 1.914 65.252 63.200 0.230 0.000 1.121 189 S HN 0.559 nan 8.310 nan 0.000 0.523 190 A N 0.722 123.625 122.820 0.137 0.000 2.604 190 A HA 0.714 5.033 4.320 -0.001 0.000 0.295 190 A C -1.600 176.068 177.584 0.140 0.000 1.067 190 A CA -0.531 51.581 52.037 0.125 0.000 0.683 190 A CB 0.982 20.037 19.000 0.091 0.000 1.281 190 A HN 0.548 nan 8.150 nan 0.000 0.407 191 V N 0.942 120.936 119.914 0.133 0.000 2.483 191 V HA 0.668 4.787 4.120 -0.001 0.000 0.295 191 V C -0.229 175.933 176.094 0.113 0.000 1.035 191 V CA -0.505 61.884 62.300 0.148 0.000 0.896 191 V CB 1.386 33.301 31.823 0.153 0.000 0.986 191 V HN 0.937 nan 8.190 nan 0.000 0.447 192 V N 5.908 125.883 119.914 0.102 0.000 2.823 192 V HA 0.647 4.766 4.120 -0.001 0.000 0.312 192 V C -0.333 175.713 176.094 -0.080 0.000 1.072 192 V CA -0.835 61.486 62.300 0.036 0.000 0.937 192 V CB 2.104 33.961 31.823 0.057 0.000 1.013 192 V HN 0.939 nan 8.190 nan 0.000 0.430 193 R N 5.229 125.621 120.500 -0.181 0.000 2.393 193 R HA 0.675 5.014 4.340 -0.001 0.000 0.310 193 R C -1.725 174.419 176.300 -0.260 0.000 0.968 193 R CA -0.619 55.218 56.100 -0.437 0.000 0.867 193 R CB 1.263 31.249 30.300 -0.523 0.000 1.124 193 R HN 0.748 nan 8.270 nan 0.000 0.450 194 L N 5.055 126.115 121.223 -0.273 0.000 2.349 194 L HA 0.471 4.810 4.340 -0.001 0.000 0.278 194 L C -0.994 175.783 176.870 -0.156 0.000 0.996 194 L CA -1.073 53.687 54.840 -0.134 0.000 0.825 194 L CB 2.145 44.204 42.059 0.000 0.000 1.243 194 L HN 0.366 nan 8.230 nan 0.000 0.412 195 V N 3.898 123.717 119.914 -0.158 0.000 2.325 195 V HA 0.303 4.422 4.120 -0.001 0.000 0.280 195 V C -2.241 173.721 176.094 -0.220 0.000 1.016 195 V CA -1.919 60.287 62.300 -0.157 0.000 0.818 195 V CB 1.341 33.083 31.823 -0.136 0.000 1.019 195 V HN 0.562 nan 8.190 nan 0.000 0.434 196 P HA -0.011 nan 4.420 nan 0.000 0.263 196 P C -0.079 177.119 177.300 -0.170 0.000 1.175 196 P CA 0.362 63.365 63.100 -0.161 0.000 0.761 196 P CB 0.158 31.837 31.700 -0.034 0.000 0.794 197 H N 2.225 121.253 119.070 -0.070 0.000 2.929 197 H HA 0.046 4.601 4.556 -0.001 0.000 0.317 197 H C 1.512 176.804 175.328 -0.060 0.000 1.031 197 H CA 0.214 56.212 56.048 -0.082 0.000 1.466 197 H CB 0.611 30.292 29.762 -0.134 0.000 1.482 197 H HN 0.476 nan 8.280 nan 0.000 0.561 198 A N 3.794 126.655 122.820 0.068 0.000 1.865 198 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 198 A C 1.014 178.612 177.584 0.024 0.000 1.191 198 A CA 1.338 53.395 52.037 0.034 0.000 0.623 198 A CB -0.141 18.871 19.000 0.019 0.000 0.826 198 A HN 0.608 nan 8.150 nan 0.000 0.444 199 T N 2.068 116.629 114.554 0.010 0.000 2.788 199 T HA 0.449 4.798 4.350 -0.001 0.000 0.296 199 T C -0.150 174.486 174.700 -0.107 0.000 1.009 199 T CA -0.458 61.619 62.100 -0.038 0.000 0.949 199 T CB 0.829 69.666 68.868 -0.052 0.000 0.946 199 T HN 0.219 nan 8.240 nan 0.000 0.453 200 M N 5.661 125.184 119.600 -0.130 0.000 2.390 200 M HA 0.097 4.576 4.480 -0.001 0.000 0.353 200 M C -1.115 174.969 176.300 -0.361 0.000 1.623 200 M CA -1.879 53.254 55.300 -0.279 0.000 1.065 200 M CB 0.228 32.705 32.600 -0.206 0.000 2.025 200 M HN 0.351 nan 8.290 nan 0.000 0.461 201 P HA -0.072 nan 4.420 nan 0.000 0.222 201 P C -0.369 176.482 177.300 -0.748 0.000 1.153 201 P CA 1.453 64.146 63.100 -0.678 0.000 0.798 201 P CB 0.193 31.381 31.700 -0.853 0.000 0.796 202 H N -0.533 118.467 119.070 -0.116 0.000 2.607 202 H HA 0.374 4.929 4.556 -0.001 0.000 0.248 202 H C -2.549 172.840 175.328 0.101 0.000 1.355 202 H CA -2.147 53.906 56.048 0.007 0.000 1.524 202 H CB 0.265 30.059 29.762 0.054 0.000 1.563 202 H HN 0.071 nan 8.280 nan 0.000 0.509 203 P HA 0.005 nan 4.420 nan 0.000 0.269 203 P C -0.277 177.162 177.300 0.231 0.000 1.209 203 P CA -0.175 63.030 63.100 0.175 0.000 0.776 203 P CB 1.219 32.968 31.700 0.083 0.000 0.876 204 V N 2.059 122.134 119.914 0.268 0.000 2.540 204 V HA 0.391 4.511 4.120 -0.001 0.000 0.302 204 V C 1.536 177.679 176.094 0.082 0.000 1.035 204 V CA -0.072 62.292 62.300 0.106 0.000 0.873 204 V CB 1.188 32.949 31.823 -0.104 0.000 0.992 204 V HN 0.605 nan 8.190 nan 0.000 0.428 205 K N 2.665 123.098 120.400 0.054 0.000 2.044 205 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 205 K C 0.671 177.295 176.600 0.041 0.000 1.049 205 K CA 2.390 58.704 56.287 0.045 0.000 0.927 205 K CB -0.161 32.358 32.500 0.031 0.000 0.713 205 K HN 0.804 nan 8.250 nan 0.000 0.443 206 D N -1.497 118.914 120.400 0.019 0.000 2.616 206 D HA 0.204 4.843 4.640 -0.001 0.000 0.238 206 D C 0.802 177.087 176.300 -0.025 0.000 1.354 206 D CA 0.182 54.191 54.000 0.014 0.000 0.970 206 D CB 1.685 42.494 40.800 0.015 0.000 1.369 206 D HN 0.133 nan 8.370 nan 0.000 0.585 207 V N 3.174 123.071 119.914 -0.028 0.000 2.490 207 V HA -0.114 4.005 4.120 -0.001 0.000 0.250 207 V C 2.075 178.141 176.094 -0.046 0.000 1.061 207 V CA 1.217 63.452 62.300 -0.110 0.000 1.064 207 V CB -0.565 31.235 31.823 -0.039 0.000 0.670 207 V HN 0.413 nan 8.190 nan 0.000 0.461 208 R N 0.209 120.714 120.500 0.008 0.000 2.139 208 R HA -0.074 4.266 4.340 -0.001 0.000 0.243 208 R C 2.244 178.544 176.300 0.001 0.000 1.145 208 R CA 1.719 57.827 56.100 0.013 0.000 0.976 208 R CB -0.639 29.672 30.300 0.018 0.000 0.866 208 R HN 0.551 nan 8.270 nan 0.000 0.449 209 V N 0.715 120.627 119.914 -0.004 0.000 2.379 209 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 209 V C 2.053 178.158 176.094 0.018 0.000 1.044 209 V CA 1.327 63.635 62.300 0.013 0.000 1.036 209 V CB -0.404 31.434 31.823 0.026 0.000 0.664 209 V HN 0.240 nan 8.190 nan 0.000 0.453 210 L N 0.330 121.532 121.223 -0.036 0.000 2.012 210 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 210 L C 2.630 179.476 176.870 -0.040 0.000 1.073 210 L CA 2.484 57.287 54.840 -0.061 0.000 0.748 210 L CB -0.872 41.043 42.059 -0.239 0.000 0.891 210 L HN 0.329 nan 8.230 nan 0.000 0.431 211 S N -0.629 115.050 115.700 -0.036 0.000 2.370 211 S HA -0.284 4.185 4.470 -0.001 0.000 0.226 211 S C 2.339 176.940 174.600 0.001 0.000 1.033 211 S CA 1.637 59.834 58.200 -0.006 0.000 1.011 211 S CB -0.443 62.766 63.200 0.014 0.000 0.852 211 S HN 0.593 nan 8.310 nan 0.000 0.457 212 R N 0.181 120.688 120.500 0.011 0.000 2.066 212 R HA -0.011 4.329 4.340 -0.001 0.000 0.232 212 R C 2.301 178.633 176.300 0.053 0.000 1.131 212 R CA 1.768 57.881 56.100 0.022 0.000 0.955 212 R CB -0.465 29.845 30.300 0.016 0.000 0.851 212 R HN 0.521 nan 8.270 nan 0.000 0.432 213 I N 0.819 121.444 120.570 0.092 0.000 2.142 213 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 213 I C 2.499 178.693 176.117 0.130 0.000 1.078 213 I CA 2.005 63.409 61.300 0.174 0.000 1.343 213 I CB -0.559 37.618 38.000 0.295 0.000 1.046 213 I HN 0.402 nan 8.210 nan 0.000 0.405 214 T N -2.543 112.025 114.554 0.023 0.000 2.788 214 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 214 T C 1.826 176.602 174.700 0.126 0.000 1.044 214 T CA 1.853 63.932 62.100 -0.034 0.000 1.139 214 T CB -0.901 67.874 68.868 -0.155 0.000 0.867 214 T HN 0.235 nan 8.240 nan 0.000 0.454 215 T N 1.745 116.341 114.554 0.071 0.000 2.708 215 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 215 T C 2.034 176.782 174.700 0.081 0.000 1.037 215 T CA 1.337 63.479 62.100 0.070 0.000 1.146 215 T CB -0.293 68.588 68.868 0.023 0.000 0.865 215 T HN 0.388 nan 8.240 nan 0.000 0.435 216 E N 1.130 121.369 120.200 0.066 0.000 2.051 216 E HA -0.038 4.311 4.350 -0.001 0.000 0.192 216 E C 2.571 179.198 176.600 0.044 0.000 0.991 216 E CA 1.183 57.616 56.400 0.055 0.000 0.799 216 E CB -0.567 29.169 29.700 0.059 0.000 0.748 216 E HN 0.485 nan 8.360 nan 0.000 0.449 217 A N 0.338 123.180 122.820 0.035 0.000 1.877 217 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 217 A C 2.054 179.530 177.584 -0.180 0.000 1.186 217 A CA 1.317 53.305 52.037 -0.082 0.000 0.620 217 A CB -0.840 18.104 19.000 -0.093 0.000 0.822 217 A HN 0.205 nan 8.150 nan 0.000 0.443 218 F N -0.154 119.807 119.950 0.019 0.000 2.512 218 F HA 0.010 4.537 4.527 -0.001 0.000 0.296 218 F C 1.946 177.749 175.800 0.005 0.000 1.110 218 F CA 0.551 58.552 58.000 0.001 0.000 1.446 218 F CB -0.093 38.874 39.000 -0.055 0.000 1.092 218 F HN 0.151 nan 8.300 nan 0.000 0.554 219 N N 0.155 118.942 118.700 0.145 0.000 2.443 219 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 219 N C 0.352 175.899 175.510 0.062 0.000 1.037 219 N CA 0.964 54.066 53.050 0.087 0.000 0.896 219 N CB -0.156 38.365 38.487 0.056 0.000 0.959 219 N HN 0.380 nan 8.380 nan 0.000 0.442 220 Q N -0.359 119.469 119.800 0.047 0.000 2.719 220 Q HA 0.153 4.493 4.340 -0.001 0.000 0.376 220 Q C 0.479 176.489 176.000 0.016 0.000 0.856 220 Q CA -0.219 55.601 55.803 0.028 0.000 1.038 220 Q CB 0.830 29.576 28.738 0.014 0.000 1.418 220 Q HN 0.325 nan 8.270 nan 0.000 0.395 221 R N -0.569 119.961 120.500 0.049 0.000 2.237 221 R HA -0.023 4.316 4.340 -0.001 0.000 0.219 221 R C 1.019 177.343 176.300 0.039 0.000 1.080 221 R CA 1.059 57.187 56.100 0.046 0.000 0.995 221 R CB 0.113 30.519 30.300 0.176 0.000 0.875 221 R HN 0.048 nan 8.270 nan 0.000 0.462 222 R N 0.457 120.980 120.500 0.037 0.000 2.426 222 R HA 0.217 4.556 4.340 -0.001 0.000 0.263 222 R C -0.387 175.922 176.300 0.015 0.000 0.961 222 R CA -0.021 56.097 56.100 0.030 0.000 1.086 222 R CB 0.397 30.717 30.300 0.033 0.000 1.186 222 R HN 0.018 nan 8.270 nan 0.000 0.537 223 K N 0.834 121.236 120.400 0.005 0.000 2.340 223 K HA 0.233 4.552 4.320 -0.001 0.000 0.244 223 K C 0.103 176.693 176.600 -0.016 0.000 0.973 223 K CA -0.508 55.777 56.287 -0.003 0.000 0.828 223 K CB 1.877 34.376 32.500 -0.002 0.000 1.226 223 K HN -0.023 nan 8.250 nan 0.000 0.437 224 T N -1.788 112.755 114.554 -0.017 0.000 2.856 224 T HA 0.131 4.480 4.350 -0.001 0.000 0.306 224 T C 1.833 176.511 174.700 -0.036 0.000 1.062 224 T CA -0.435 61.648 62.100 -0.029 0.000 1.083 224 T CB 0.058 68.911 68.868 -0.025 0.000 0.984 224 T HN 0.618 nan 8.240 nan 0.000 0.542 225 I N -0.890 119.648 120.570 -0.054 0.000 2.614 225 I HA -0.041 4.129 4.170 -0.001 0.000 0.258 225 I C 2.636 178.742 176.117 -0.020 0.000 1.189 225 I CA 0.787 62.056 61.300 -0.052 0.000 1.462 225 I CB -0.525 37.415 38.000 -0.100 0.000 1.092 225 I HN 0.702 nan 8.210 nan 0.000 0.442 226 R N 1.845 122.330 120.500 -0.024 0.000 2.091 226 R HA -0.252 4.088 4.340 -0.001 0.000 0.238 226 R C 2.187 178.491 176.300 0.005 0.000 1.136 226 R CA 2.189 58.284 56.100 -0.008 0.000 0.959 226 R CB -0.480 29.810 30.300 -0.016 0.000 0.856 226 R HN 0.512 nan 8.270 nan 0.000 0.437 227 N N 0.147 118.846 118.700 -0.001 0.000 2.220 227 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 227 N C 1.758 177.274 175.510 0.010 0.000 1.023 227 N CA 1.793 54.845 53.050 0.003 0.000 0.856 227 N CB -0.102 38.384 38.487 -0.001 0.000 0.997 227 N HN 0.360 nan 8.380 nan 0.000 0.429 228 S N -0.026 115.678 115.700 0.006 0.000 2.428 228 S HA 0.052 4.522 4.470 -0.001 0.000 0.230 228 S C 1.773 176.397 174.600 0.039 0.000 1.014 228 S CA 0.507 58.715 58.200 0.012 0.000 0.957 228 S CB -0.231 62.964 63.200 -0.008 0.000 0.784 228 S HN 0.325 nan 8.310 nan 0.000 0.499 229 L N 0.980 122.242 121.223 0.065 0.000 2.857 229 L HA 0.396 4.735 4.340 -0.001 0.000 0.249 229 L C 2.216 179.160 176.870 0.124 0.000 1.172 229 L CA 0.167 55.092 54.840 0.141 0.000 0.980 229 L CB -0.151 42.063 42.059 0.258 0.000 1.299 229 L HN 0.465 nan 8.230 nan 0.000 0.535 230 G N 1.005 109.841 108.800 0.061 0.000 2.448 230 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 230 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 230 G C 1.108 176.012 174.900 0.007 0.000 1.127 230 G CA 0.702 45.824 45.100 0.038 0.000 0.766 230 G HN 0.499 nan 8.290 nan 0.000 0.552 231 N N 0.118 118.813 118.700 -0.008 0.000 2.512 231 N HA 0.068 4.807 4.740 -0.001 0.000 0.183 231 N C 1.668 177.121 175.510 -0.095 0.000 1.073 231 N CA 0.582 53.609 53.050 -0.038 0.000 0.911 231 N CB -0.018 38.451 38.487 -0.030 0.000 0.964 231 N HN 0.389 nan 8.380 nan 0.000 0.447 232 L N -2.038 119.097 121.223 -0.146 0.000 2.653 232 L HA 0.367 4.706 4.340 -0.001 0.000 0.230 232 L C -0.606 175.850 176.870 -0.689 0.000 1.055 232 L CA 0.142 54.728 54.840 -0.424 0.000 0.880 232 L CB 0.366 42.110 42.059 -0.524 0.000 1.195 232 L HN -0.053 nan 8.230 nan 0.000 0.492 233 F N 0.074 120.018 119.950 -0.009 0.000 2.539 233 F HA 0.342 4.869 4.527 -0.001 0.000 0.318 233 F C 0.588 176.358 175.800 -0.050 0.000 1.135 233 F CA -1.162 56.812 58.000 -0.044 0.000 0.915 233 F CB 1.600 40.545 39.000 -0.091 0.000 1.176 233 F HN -0.189 nan 8.300 nan 0.000 0.440 234 S N 1.019 116.784 115.700 0.108 0.000 2.600 234 S HA 0.174 4.644 4.470 -0.001 0.000 0.265 234 S C 1.025 175.644 174.600 0.032 0.000 1.325 234 S CA -0.533 57.697 58.200 0.051 0.000 1.002 234 S CB 1.506 64.724 63.200 0.031 0.000 0.921 234 S HN 0.650 nan 8.310 nan 0.000 0.554 235 V N 1.272 121.190 119.914 0.008 0.000 2.392 235 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 235 V C 2.299 178.373 176.094 -0.032 0.000 1.059 235 V CA 2.469 64.760 62.300 -0.016 0.000 1.051 235 V CB -1.138 30.675 31.823 -0.016 0.000 0.658 235 V HN 0.943 nan 8.190 nan 0.000 0.455 236 E N -0.209 119.978 120.200 -0.021 0.000 2.051 236 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 236 E C 2.142 178.709 176.600 -0.055 0.000 0.991 236 E CA 1.727 58.111 56.400 -0.027 0.000 0.799 236 E CB -0.514 29.182 29.700 -0.007 0.000 0.748 236 E HN 0.512 nan 8.360 nan 0.000 0.449 237 V N 0.814 120.688 119.914 -0.066 0.000 2.295 237 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 237 V C 2.259 178.217 176.094 -0.225 0.000 1.049 237 V CA 1.611 63.807 62.300 -0.172 0.000 1.024 237 V CB -0.508 31.204 31.823 -0.186 0.000 0.648 237 V HN 0.258 nan 8.190 nan 0.000 0.447 238 L N -0.333 120.787 121.223 -0.173 0.000 2.012 238 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 238 L C 2.632 179.402 176.870 -0.167 0.000 1.073 238 L CA 2.165 56.878 54.840 -0.211 0.000 0.748 238 L CB -1.089 40.872 42.059 -0.164 0.000 0.891 238 L HN 0.373 nan 8.230 nan 0.000 0.431 239 T N -0.456 114.029 114.554 -0.115 0.000 2.746 239 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 239 T C 1.822 176.469 174.700 -0.087 0.000 1.039 239 T CA 1.294 63.341 62.100 -0.089 0.000 1.142 239 T CB -0.590 68.242 68.868 -0.061 0.000 0.866 239 T HN 0.572 nan 8.240 nan 0.000 0.444 240 G N 1.086 109.831 108.800 -0.091 0.000 2.432 240 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 240 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 240 G C 1.403 176.252 174.900 -0.085 0.000 1.135 240 G CA 0.411 45.467 45.100 -0.073 0.000 0.767 240 G HN 0.429 nan 8.290 nan 0.000 0.550 241 M N 0.172 119.692 119.600 -0.134 0.000 2.561 241 M HA 0.206 4.685 4.480 -0.001 0.000 0.238 241 M C 1.787 178.015 176.300 -0.120 0.000 1.131 241 M CA 0.687 55.905 55.300 -0.138 0.000 1.046 241 M CB 0.433 32.900 32.600 -0.222 0.000 1.532 241 M HN 0.361 nan 8.290 nan 0.000 0.497 242 G N 2.043 110.778 108.800 -0.109 0.000 2.136 242 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.242 242 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.242 242 G C -0.002 174.827 174.900 -0.118 0.000 0.989 242 G CA -0.253 44.789 45.100 -0.096 0.000 0.682 242 G HN 0.478 nan 8.290 nan 0.000 0.522 243 I N 1.038 121.517 120.570 -0.151 0.000 2.331 243 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 243 I C -0.097 175.936 176.117 -0.140 0.000 0.998 243 I CA -0.839 60.358 61.300 -0.173 0.000 1.267 243 I CB 1.336 39.188 38.000 -0.247 0.000 1.386 243 I HN -0.013 nan 8.210 nan 0.000 0.476 244 D N 9.553 129.881 120.400 -0.119 0.000 2.339 244 D HA 0.118 4.757 4.640 -0.001 0.000 0.256 244 D C -1.432 174.811 176.300 -0.094 0.000 1.214 244 D CA -2.111 51.834 54.000 -0.092 0.000 0.877 244 D CB 1.480 42.235 40.800 -0.075 0.000 1.111 244 D HN 0.271 nan 8.370 nan 0.000 0.478 245 P HA -0.061 nan 4.420 nan 0.000 0.226 245 P C 0.777 178.044 177.300 -0.055 0.000 1.153 245 P CA 0.456 63.514 63.100 -0.070 0.000 0.777 245 P CB 0.241 31.909 31.700 -0.054 0.000 0.794 246 A N -0.849 121.941 122.820 -0.049 0.000 2.119 246 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 246 A C 1.497 179.056 177.584 -0.041 0.000 1.152 246 A CA 0.317 52.331 52.037 -0.038 0.000 0.708 246 A CB -0.845 18.135 19.000 -0.032 0.000 0.805 246 A HN 0.149 nan 8.150 nan 0.000 0.460 247 M N -0.104 119.463 119.600 -0.055 0.000 2.198 247 M HA 0.238 4.718 4.480 -0.001 0.000 0.315 247 M C 0.385 176.651 176.300 -0.056 0.000 1.134 247 M CA 0.420 55.687 55.300 -0.056 0.000 1.171 247 M CB 0.489 33.043 32.600 -0.076 0.000 1.413 247 M HN 0.241 nan 8.290 nan 0.000 0.467 248 R N -0.229 120.245 120.500 -0.042 0.000 2.856 248 R HA 0.548 4.887 4.340 -0.001 0.000 0.258 248 R C 1.002 177.260 176.300 -0.069 0.000 1.066 248 R CA -0.365 55.708 56.100 -0.045 0.000 1.045 248 R CB 0.749 31.043 30.300 -0.010 0.000 1.178 248 R HN 0.843 nan 8.270 nan 0.000 0.499 249 A N 1.311 124.042 122.820 -0.148 0.000 1.896 249 A HA -0.294 4.026 4.320 -0.001 0.000 0.220 249 A C 1.806 179.322 177.584 -0.115 0.000 1.206 249 A CA 2.345 54.170 52.037 -0.353 0.000 0.647 249 A CB -0.855 17.594 19.000 -0.918 0.000 0.828 249 A HN 0.917 nan 8.150 nan 0.000 0.455 250 E N -0.252 120.035 120.200 0.145 0.000 2.409 250 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 250 E C 1.210 178.031 176.600 0.369 0.000 1.024 250 E CA 1.247 57.984 56.400 0.562 0.000 0.861 250 E CB -0.562 29.433 29.700 0.492 0.000 0.788 250 E HN 0.812 nan 8.360 nan 0.000 0.521 251 N N 0.289 119.082 118.700 0.156 0.000 2.424 251 N HA 0.055 4.795 4.740 -0.001 0.000 0.178 251 N C -0.197 175.319 175.510 0.010 0.000 1.060 251 N CA -0.149 52.926 53.050 0.042 0.000 0.901 251 N CB 0.307 38.788 38.487 -0.010 0.000 0.979 251 N HN 0.112 nan 8.380 nan 0.000 0.451 252 I N 1.804 122.399 120.570 0.042 0.000 2.416 252 I HA 0.042 4.211 4.170 -0.001 0.000 0.288 252 I C 1.017 177.187 176.117 0.088 0.000 1.051 252 I CA -0.504 60.718 61.300 -0.131 0.000 1.375 252 I CB 0.423 38.074 38.000 -0.582 0.000 1.407 252 I HN 0.059 nan 8.210 nan 0.000 0.516 253 S N 5.461 121.153 115.700 -0.013 0.000 2.600 253 S HA 0.239 4.709 4.470 -0.001 0.000 0.265 253 S C 1.340 176.083 174.600 0.238 0.000 1.325 253 S CA -0.774 57.479 58.200 0.088 0.000 1.002 253 S CB 1.330 64.510 63.200 -0.032 0.000 0.921 253 S HN 0.367 nan 8.310 nan 0.000 0.554 254 V N 2.126 122.211 119.914 0.285 0.000 2.287 254 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 254 V C 3.034 179.129 176.094 0.001 0.000 1.053 254 V CA 2.443 64.898 62.300 0.258 0.000 1.027 254 V CB -1.928 30.041 31.823 0.244 0.000 0.646 254 V HN 1.041 nan 8.190 nan 0.000 0.447 255 A N -0.656 121.973 122.820 -0.318 0.000 1.892 255 A HA -0.361 3.958 4.320 -0.001 0.000 0.218 255 A C 2.174 179.599 177.584 -0.266 0.000 1.188 255 A CA 2.434 54.086 52.037 -0.642 0.000 0.631 255 A CB -0.611 18.003 19.000 -0.642 0.000 0.822 255 A HN 0.665 nan 8.150 nan 0.000 0.447 256 Q N -2.039 117.646 119.800 -0.192 0.000 2.124 256 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 256 Q C 1.966 177.836 176.000 -0.217 0.000 0.977 256 Q CA 1.691 57.363 55.803 -0.219 0.000 0.850 256 Q CB -0.327 28.241 28.738 -0.284 0.000 0.901 256 Q HN 0.808 nan 8.270 nan 0.000 0.429 257 Y N -0.179 120.075 120.300 -0.076 0.000 2.181 257 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 257 Y C 2.460 178.328 175.900 -0.053 0.000 1.146 257 Y CA 0.750 58.819 58.100 -0.051 0.000 1.164 257 Y CB -0.449 38.020 38.460 0.015 0.000 0.982 257 Y HN 0.213 nan 8.280 nan 0.000 0.515 258 C N -0.954 118.401 119.300 0.093 0.000 2.457 258 C HA -0.170 4.289 4.460 -0.001 0.000 0.278 258 C C 2.748 177.763 174.990 0.042 0.000 1.309 258 C CA 0.994 60.045 59.018 0.055 0.000 1.735 258 C CB -1.013 26.785 27.740 0.096 0.000 1.992 258 C HN 0.562 nan 8.230 nan 0.000 0.493 259 Q N 0.246 120.042 119.800 -0.006 0.000 2.124 259 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 259 Q C 2.183 178.194 176.000 0.018 0.000 0.977 259 Q CA 1.523 57.324 55.803 -0.002 0.000 0.850 259 Q CB -0.124 28.578 28.738 -0.060 0.000 0.901 259 Q HN 0.657 nan 8.270 nan 0.000 0.429 260 M N -0.610 118.957 119.600 -0.056 0.000 2.175 260 M HA -0.115 4.364 4.480 -0.001 0.000 0.264 260 M C 2.256 178.714 176.300 0.263 0.000 1.063 260 M CA 1.252 56.509 55.300 -0.072 0.000 1.119 260 M CB -0.165 32.223 32.600 -0.353 0.000 1.377 260 M HN 0.288 nan 8.290 nan 0.000 0.415 261 A N 0.760 123.690 122.820 0.184 0.000 1.898 261 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 261 A C 1.884 179.556 177.584 0.146 0.000 1.181 261 A CA 1.646 53.782 52.037 0.165 0.000 0.620 261 A CB -0.672 18.362 19.000 0.058 0.000 0.819 261 A HN 0.433 nan 8.150 nan 0.000 0.442 262 N N -1.377 117.399 118.700 0.126 0.000 2.142 262 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 262 N C 1.611 177.195 175.510 0.123 0.000 1.023 262 N CA 1.628 54.739 53.050 0.102 0.000 0.852 262 N CB -0.646 37.894 38.487 0.088 0.000 0.998 262 N HN 0.637 nan 8.380 nan 0.000 0.424 263 Y N 1.411 121.766 120.300 0.092 0.000 2.081 263 Y HA -0.198 4.352 4.550 -0.001 0.000 0.280 263 Y C 2.249 178.231 175.900 0.137 0.000 1.163 263 Y CA 1.335 59.507 58.100 0.120 0.000 1.135 263 Y CB -0.551 38.003 38.460 0.157 0.000 0.970 263 Y HN -0.031 nan 8.280 nan 0.000 0.498 264 L N 0.221 121.667 121.223 0.373 0.000 2.191 264 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 264 L C 2.326 179.207 176.870 0.019 0.000 1.103 264 L CA 1.914 56.865 54.840 0.185 0.000 0.769 264 L CB -1.158 41.013 42.059 0.185 0.000 0.908 264 L HN 0.373 nan 8.230 nan 0.000 0.438 265 A N -1.258 121.574 122.820 0.021 0.000 1.903 265 A HA -0.105 4.215 4.320 -0.001 0.000 0.213 265 A C 2.115 179.664 177.584 -0.059 0.000 1.185 265 A CA 1.028 53.057 52.037 -0.013 0.000 0.628 265 A CB -0.405 18.602 19.000 0.011 0.000 0.830 265 A HN 0.447 nan 8.150 nan 0.000 0.446 266 E N -0.031 120.112 120.200 -0.094 0.000 2.478 266 E HA -0.018 4.332 4.350 -0.001 0.000 0.198 266 E C 0.676 177.150 176.600 -0.211 0.000 1.046 266 E CA 0.578 56.898 56.400 -0.133 0.000 0.870 266 E CB 0.100 29.724 29.700 -0.126 0.000 0.818 266 E HN 0.536 nan 8.360 nan 0.000 0.527 267 N N -1.215 117.323 118.700 -0.270 0.000 2.113 267 N HA 0.195 4.935 4.740 -0.001 0.000 0.223 267 N C -0.445 174.976 175.510 -0.149 0.000 1.310 267 N CA 0.259 53.136 53.050 -0.288 0.000 0.896 267 N CB 1.552 39.669 38.487 -0.617 0.000 1.097 267 N HN 0.008 nan 8.380 nan 0.000 0.507 268 A N 0.000 122.757 122.820 -0.106 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 268 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486