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 2vo6_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LTKLEFSFKD DATA SEQUENCE NSNLYMVMEY APGGEMFSHL RRIGRFXEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL MIDQQGYIKV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.619 176.600 0.032 0.000 1.382 13 E CA 0.000 56.424 56.400 0.040 0.000 0.976 13 E CB 0.000 29.745 29.700 0.074 0.000 0.812 14 S N 0.375 116.098 115.700 0.038 0.000 2.608 14 S HA 0.180 5.054 4.470 0.673 0.000 0.261 14 S C 1.276 175.911 174.600 0.060 0.000 1.314 14 S CA -0.177 58.041 58.200 0.030 0.000 0.992 14 S CB 1.207 64.421 63.200 0.025 0.000 0.935 14 S HN 0.471 nan 8.310 nan 0.000 0.564 15 V N 1.621 121.560 119.914 0.041 0.000 2.343 15 V HA -0.145 4.378 4.120 0.673 0.000 0.247 15 V C 2.742 178.928 176.094 0.153 0.000 1.051 15 V CA 2.047 64.401 62.300 0.091 0.000 1.036 15 V CB -1.048 30.792 31.823 0.028 0.000 0.654 15 V HN 0.902 nan 8.190 nan 0.000 0.451 16 K N -0.191 120.255 120.400 0.077 0.000 2.059 16 K HA -0.277 4.447 4.320 0.673 0.000 0.212 16 K C 2.190 178.827 176.600 0.062 0.000 1.050 16 K CA 2.248 58.568 56.287 0.055 0.000 0.927 16 K CB -0.141 32.374 32.500 0.025 0.000 0.714 16 K HN 0.589 nan 8.250 nan 0.000 0.447 17 E N -0.528 119.719 120.200 0.078 0.000 2.072 17 E HA -0.162 4.592 4.350 0.673 0.000 0.190 17 E C 1.785 178.440 176.600 0.092 0.000 0.982 17 E CA 0.887 57.328 56.400 0.069 0.000 0.803 17 E CB -0.165 29.574 29.700 0.065 0.000 0.755 17 E HN 0.253 nan 8.360 nan 0.000 0.453 18 F N 1.811 121.767 119.950 0.011 0.000 2.091 18 F HA -0.261 4.664 4.527 0.664 0.000 0.299 18 F C 1.823 177.662 175.800 0.064 0.000 1.103 18 F CA 1.535 59.551 58.000 0.027 0.000 1.228 18 F CB -0.256 38.740 39.000 -0.008 0.000 0.984 18 F HN -0.078 nan 8.300 nan 0.000 0.477 19 L N 0.035 121.207 121.223 -0.084 0.000 2.046 19 L HA -0.186 4.558 4.340 0.673 0.000 0.208 19 L C 2.883 179.654 176.870 -0.164 0.000 1.077 19 L CA 1.157 55.898 54.840 -0.166 0.000 0.747 19 L CB -1.349 40.721 42.059 0.017 0.000 0.896 19 L HN 0.301 nan 8.230 nan 0.000 0.432 20 A N 0.404 123.174 122.820 -0.084 0.000 1.883 20 A HA -0.249 4.475 4.320 0.673 0.000 0.217 20 A C 2.330 179.872 177.584 -0.071 0.000 1.186 20 A CA 1.961 53.960 52.037 -0.063 0.000 0.624 20 A CB -0.393 18.592 19.000 -0.026 0.000 0.822 20 A HN 0.346 nan 8.150 nan 0.000 0.444 21 K N -0.422 119.928 120.400 -0.084 0.000 2.097 21 K HA 0.021 4.745 4.320 0.673 0.000 0.205 21 K C 2.224 178.770 176.600 -0.089 0.000 1.050 21 K CA 1.010 57.256 56.287 -0.068 0.000 0.938 21 K CB -0.297 32.172 32.500 -0.051 0.000 0.718 21 K HN 0.437 nan 8.250 nan 0.000 0.442 22 A N 1.630 124.330 122.820 -0.199 0.000 2.015 22 A HA -0.189 4.535 4.320 0.673 0.000 0.219 22 A C 2.014 179.585 177.584 -0.022 0.000 1.163 22 A CA 1.482 53.447 52.037 -0.120 0.000 0.646 22 A CB -0.273 18.606 19.000 -0.201 0.000 0.806 22 A HN 0.197 nan 8.150 nan 0.000 0.448 23 K N -0.048 120.305 120.400 -0.078 0.000 2.057 23 K HA -0.132 4.592 4.320 0.673 0.000 0.206 23 K C 1.869 178.512 176.600 0.072 0.000 1.050 23 K CA 1.452 57.718 56.287 -0.034 0.000 0.935 23 K CB -0.139 32.307 32.500 -0.089 0.000 0.715 23 K HN 0.613 nan 8.250 nan 0.000 0.439 24 E N 0.551 120.773 120.200 0.036 0.000 2.077 24 E HA -0.200 4.554 4.350 0.673 0.000 0.193 24 E C 1.617 178.260 176.600 0.072 0.000 0.989 24 E CA 1.360 57.789 56.400 0.049 0.000 0.800 24 E CB -0.081 29.634 29.700 0.025 0.000 0.746 24 E HN 0.365 nan 8.360 nan 0.000 0.452 25 D N 0.483 120.930 120.400 0.079 0.000 2.092 25 D HA -0.170 4.874 4.640 0.673 0.000 0.193 25 D C 1.685 178.065 176.300 0.134 0.000 0.994 25 D CA 0.837 54.894 54.000 0.095 0.000 0.828 25 D CB -0.483 40.381 40.800 0.106 0.000 0.963 25 D HN 0.092 nan 8.370 nan 0.000 0.450 26 F N 1.295 121.268 119.950 0.038 0.000 2.069 26 F HA -0.146 4.784 4.527 0.672 0.000 0.298 26 F C 2.181 178.040 175.800 0.098 0.000 1.113 26 F CA 1.235 59.269 58.000 0.057 0.000 1.214 26 F CB -0.373 38.613 39.000 -0.025 0.000 0.978 26 F HN -0.109 nan 8.300 nan 0.000 0.474 27 L N 0.156 121.454 121.223 0.125 0.000 2.083 27 L HA -0.247 4.497 4.340 0.673 0.000 0.209 27 L C 2.472 179.365 176.870 0.038 0.000 1.083 27 L CA 1.586 56.470 54.840 0.073 0.000 0.752 27 L CB -0.682 41.459 42.059 0.136 0.000 0.899 27 L HN 0.133 nan 8.230 nan 0.000 0.433 28 K N 0.117 120.529 120.400 0.020 0.000 2.063 28 K HA -0.211 4.513 4.320 0.673 0.000 0.208 28 K C 2.138 178.715 176.600 -0.037 0.000 1.048 28 K CA 1.519 57.807 56.287 0.003 0.000 0.928 28 K CB -0.041 32.464 32.500 0.008 0.000 0.713 28 K HN 0.260 nan 8.250 nan 0.000 0.442 29 K N -0.221 120.133 120.400 -0.077 0.000 2.116 29 K HA -0.116 4.607 4.320 0.673 0.000 0.203 29 K C 1.849 178.353 176.600 -0.159 0.000 1.052 29 K CA 0.832 57.053 56.287 -0.110 0.000 0.952 29 K CB -0.123 32.317 32.500 -0.101 0.000 0.729 29 K HN 0.351 nan 8.250 nan 0.000 0.446 30 W N 2.450 123.465 121.300 -0.476 0.000 2.338 30 W HA -0.222 4.841 4.660 0.671 0.000 0.304 30 W C 0.978 177.369 176.519 -0.212 0.000 1.212 30 W CA 1.476 58.548 57.345 -0.454 0.000 1.264 30 W CB 0.199 29.260 29.460 -0.666 0.000 1.142 30 W HN 0.052 nan 8.180 nan 0.000 0.512 31 E N -0.445 119.685 120.200 -0.116 0.000 2.371 31 E HA -0.054 4.700 4.350 0.673 0.000 0.194 31 E C 0.307 176.811 176.600 -0.159 0.000 1.012 31 E CA 0.642 56.955 56.400 -0.145 0.000 0.860 31 E CB -0.341 29.364 29.700 0.007 0.000 0.811 31 E HN 0.159 nan 8.360 nan 0.000 0.502 32 N N 1.036 119.653 118.700 -0.139 0.000 2.752 32 N HA 0.197 5.340 4.740 0.673 0.000 0.260 32 N C -2.819 172.618 175.510 -0.122 0.000 1.562 32 N CA -1.448 51.533 53.050 -0.114 0.000 0.788 32 N CB 1.314 39.761 38.487 -0.067 0.000 1.192 32 N HN -0.160 nan 8.380 nan 0.000 0.503 33 P HA 0.122 nan 4.420 nan 0.000 0.269 33 P C -0.528 176.709 177.300 -0.105 0.000 1.209 33 P CA -0.215 62.792 63.100 -0.156 0.000 0.776 33 P CB 0.694 32.268 31.700 -0.209 0.000 0.876 34 A N 2.707 125.473 122.820 -0.089 0.000 2.425 34 A HA 0.326 5.049 4.320 0.673 0.000 0.249 34 A C -0.020 177.530 177.584 -0.057 0.000 1.084 34 A CA 0.231 52.236 52.037 -0.053 0.000 0.781 34 A CB -0.160 18.814 19.000 -0.042 0.000 1.019 34 A HN 0.604 nan 8.150 nan 0.000 0.490 35 Q N 1.342 121.138 119.800 -0.007 0.000 2.309 35 Q HA 0.373 5.117 4.340 0.673 0.000 0.273 35 Q C -0.718 175.337 176.000 0.092 0.000 1.040 35 Q CA -0.611 55.204 55.803 0.019 0.000 0.834 35 Q CB 1.171 29.916 28.738 0.011 0.000 1.345 35 Q HN 0.936 nan 8.270 nan 0.000 0.414 36 N N 1.472 120.270 118.700 0.164 0.000 2.681 36 N HA -0.166 4.978 4.740 0.673 0.000 0.259 36 N C -0.318 175.307 175.510 0.192 0.000 1.066 36 N CA 1.430 54.610 53.050 0.216 0.000 0.717 36 N CB -0.799 37.786 38.487 0.164 0.000 0.885 36 N HN 0.747 nan 8.380 nan 0.000 0.547 37 T N -2.510 112.198 114.554 0.257 0.000 3.054 37 T HA 0.704 5.458 4.350 0.673 0.000 0.255 37 T C 0.593 175.448 174.700 0.258 0.000 1.035 37 T CA 0.443 62.699 62.100 0.259 0.000 0.941 37 T CB 0.510 69.555 68.868 0.295 0.000 1.026 37 T HN 0.685 nan 8.240 nan 0.000 0.533 38 A N 0.309 123.213 122.820 0.141 0.000 2.506 38 A HA 0.705 5.429 4.320 0.673 0.000 0.305 38 A C -1.770 175.441 177.584 -0.621 0.000 1.166 38 A CA -0.880 51.039 52.037 -0.196 0.000 0.638 38 A CB 0.977 19.815 19.000 -0.269 0.000 1.336 38 A HN 0.422 nan 8.150 nan 0.000 0.493 39 H N -0.387 118.116 119.070 -0.944 0.000 2.930 39 H HA 0.409 5.369 4.556 0.673 0.000 0.371 39 H C 0.121 174.944 175.328 -0.842 0.000 1.169 39 H CA -0.399 55.039 56.048 -1.016 0.000 1.157 39 H CB 1.948 31.438 29.762 -0.453 0.000 1.789 39 H HN 0.623 nan 8.280 nan 0.000 0.547 40 L N 2.765 123.488 121.223 -0.833 0.000 2.081 40 L HA -0.157 4.587 4.340 0.673 0.000 0.212 40 L C 1.262 178.212 176.870 0.134 0.000 1.080 40 L CA 2.056 56.787 54.840 -0.183 0.000 0.754 40 L CB -0.466 41.418 42.059 -0.291 0.000 0.893 40 L HN 0.617 nan 8.230 nan 0.000 0.433 41 D N -0.842 119.714 120.400 0.260 0.000 2.350 41 D HA -0.157 4.887 4.640 0.673 0.000 0.216 41 D C 1.932 178.186 176.300 -0.077 0.000 0.968 41 D CA 0.737 54.786 54.000 0.081 0.000 0.894 41 D CB -0.080 40.711 40.800 -0.016 0.000 0.909 41 D HN 0.583 nan 8.370 nan 0.000 0.520 42 Q N -0.881 118.809 119.800 -0.183 0.000 2.482 42 Q HA 0.085 4.828 4.340 0.673 0.000 0.209 42 Q C -0.329 175.230 176.000 -0.734 0.000 0.961 42 Q CA 0.339 55.829 55.803 -0.521 0.000 0.945 42 Q CB 0.261 28.575 28.738 -0.708 0.000 1.012 42 Q HN 0.218 nan 8.270 nan 0.000 0.515 43 F N -0.121 119.800 119.950 -0.050 0.000 2.576 43 F HA 0.323 5.254 4.527 0.673 0.000 0.313 43 F C -0.062 175.739 175.800 0.002 0.000 1.078 43 F CA -1.189 56.821 58.000 0.017 0.000 0.921 43 F CB 1.675 40.723 39.000 0.080 0.000 1.232 43 F HN -0.221 nan 8.300 nan 0.000 0.459 44 E N 3.111 123.424 120.200 0.188 0.000 2.151 44 E HA 0.220 4.974 4.350 0.673 0.000 0.275 44 E C -0.613 176.066 176.600 0.132 0.000 0.936 44 E CA -0.859 55.608 56.400 0.111 0.000 0.777 44 E CB 1.173 30.902 29.700 0.048 0.000 1.108 44 E HN 0.563 nan 8.360 nan 0.000 0.401 45 R N 5.941 126.503 120.500 0.104 0.000 2.389 45 R HA 0.105 4.849 4.340 0.673 0.000 0.295 45 R C 0.241 176.575 176.300 0.057 0.000 1.075 45 R CA -0.107 56.041 56.100 0.080 0.000 1.005 45 R CB 0.427 30.769 30.300 0.070 0.000 0.987 45 R HN 0.641 nan 8.270 nan 0.000 0.452 46 I N 2.296 122.890 120.570 0.040 0.000 3.366 46 I HA 0.213 4.787 4.170 0.673 0.000 0.267 46 I C 0.417 176.537 176.117 0.006 0.000 1.149 46 I CA 0.623 61.940 61.300 0.027 0.000 1.436 46 I CB -0.422 37.591 38.000 0.021 0.000 1.379 46 I HN 0.577 nan 8.210 nan 0.000 0.460 47 K N 0.313 120.698 120.400 -0.025 0.000 2.572 47 K HA 0.289 5.013 4.320 0.673 0.000 0.263 47 K C -1.184 175.388 176.600 -0.047 0.000 0.932 47 K CA -0.315 55.959 56.287 -0.022 0.000 0.838 47 K CB 1.999 34.480 32.500 -0.033 0.000 1.366 47 K HN -0.134 nan 8.250 nan 0.000 0.425 48 T N 4.416 118.968 114.554 -0.004 0.000 2.779 48 T HA 0.222 4.976 4.350 0.673 0.000 0.296 48 T C 1.129 175.806 174.700 -0.038 0.000 0.938 48 T CA -0.140 61.937 62.100 -0.039 0.000 1.119 48 T CB 0.329 69.190 68.868 -0.011 0.000 0.891 48 T HN 0.447 nan 8.240 nan 0.000 0.526 49 L N 2.341 123.475 121.223 -0.149 0.000 2.554 49 L HA 0.425 5.168 4.340 0.673 0.000 0.225 49 L C 1.288 178.111 176.870 -0.077 0.000 1.104 49 L CA -0.190 54.575 54.840 -0.125 0.000 0.866 49 L CB 0.131 41.998 42.059 -0.320 0.000 1.047 49 L HN 0.780 nan 8.230 nan 0.000 0.468 50 G N -0.459 108.061 108.800 -0.468 0.000 2.387 50 G HA2 0.434 4.798 3.960 0.673 0.000 0.294 50 G HA3 0.434 4.798 3.960 0.673 0.000 0.294 50 G C -1.263 173.266 174.900 -0.618 0.000 1.509 50 G CA -0.141 44.524 45.100 -0.726 0.000 0.806 50 G HN -0.133 nan 8.290 nan 0.000 0.546 51 T N -1.959 112.281 114.554 -0.523 0.000 2.906 51 T HA 0.881 5.635 4.350 0.673 0.000 0.295 51 T C 0.294 174.858 174.700 -0.227 0.000 1.061 51 T CA 0.054 61.971 62.100 -0.307 0.000 1.000 51 T CB 2.098 70.837 68.868 -0.215 0.000 1.103 51 T HN 1.748 nan 8.240 nan 0.000 0.486 52 G N 0.012 108.656 108.800 -0.260 0.000 3.042 52 G HA2 0.523 4.887 3.960 0.673 0.000 0.278 52 G HA3 0.523 4.887 3.960 0.673 0.000 0.278 52 G C 0.553 175.278 174.900 -0.291 0.000 1.371 52 G CA -0.669 44.237 45.100 -0.323 0.000 1.009 52 G HN 0.657 nan 8.290 nan 0.000 0.523 53 S N -0.848 114.667 115.700 -0.308 0.000 2.402 53 S HA -0.045 4.829 4.470 0.673 0.000 0.229 53 S C 1.284 175.875 174.600 -0.015 0.000 1.021 53 S CA 1.604 59.749 58.200 -0.091 0.000 0.974 53 S CB -0.311 62.932 63.200 0.071 0.000 0.800 53 S HN 0.584 nan 8.310 nan 0.000 0.484 54 F N -0.710 119.222 119.950 -0.030 0.000 2.724 54 F HA 0.732 5.662 4.527 0.673 0.000 0.310 54 F C 0.591 176.337 175.800 -0.091 0.000 1.107 54 F CA -0.475 57.496 58.000 -0.049 0.000 1.218 54 F CB 0.089 39.069 39.000 -0.033 0.000 1.042 54 F HN 0.097 nan 8.300 nan 0.000 0.540 55 G N 0.669 109.312 108.800 -0.262 0.000 2.427 55 G HA2 0.666 5.030 3.960 0.673 0.000 0.306 55 G HA3 0.666 5.030 3.960 0.673 0.000 0.306 55 G C -1.705 173.060 174.900 -0.226 0.000 1.280 55 G CA -1.278 43.698 45.100 -0.206 0.000 0.837 55 G HN 0.204 nan 8.290 nan 0.000 0.482 56 R N -1.657 118.728 120.500 -0.193 0.000 2.764 56 R HA 0.707 5.451 4.340 0.673 0.000 0.270 56 R C -1.641 174.567 176.300 -0.153 0.000 1.014 56 R CA -0.880 55.107 56.100 -0.187 0.000 0.904 56 R CB 2.252 32.456 30.300 -0.160 0.000 1.236 56 R HN 0.407 nan 8.270 nan 0.000 0.466 57 V N 2.331 122.156 119.914 -0.148 0.000 2.448 57 V HA 0.493 5.017 4.120 0.673 0.000 0.295 57 V C -0.257 175.775 176.094 -0.103 0.000 1.025 57 V CA -0.505 61.740 62.300 -0.092 0.000 0.859 57 V CB 1.537 33.335 31.823 -0.042 0.000 0.988 57 V HN 0.581 nan 8.190 nan 0.000 0.431 58 M N 4.463 124.018 119.600 -0.075 0.000 2.598 58 M HA 0.536 5.420 4.480 0.673 0.000 0.317 58 M C -0.966 175.275 176.300 -0.099 0.000 1.179 58 M CA -0.979 54.272 55.300 -0.083 0.000 0.936 58 M CB 2.279 34.853 32.600 -0.044 0.000 1.713 58 M HN 0.459 nan 8.290 nan 0.000 0.460 59 L N 3.623 124.744 121.223 -0.170 0.000 2.319 59 L HA 0.543 5.287 4.340 0.673 0.000 0.280 59 L C -0.691 176.136 176.870 -0.072 0.000 1.099 59 L CA -0.177 54.515 54.840 -0.247 0.000 0.828 59 L CB 0.773 42.566 42.059 -0.444 0.000 1.150 59 L HN 0.527 nan 8.230 nan 0.000 0.442 60 V N 2.244 122.172 119.914 0.024 0.000 3.001 60 V HA 0.661 5.185 4.120 0.673 0.000 0.314 60 V C -0.759 175.460 176.094 0.208 0.000 1.099 60 V CA -1.073 61.314 62.300 0.145 0.000 0.989 60 V CB 1.790 33.720 31.823 0.178 0.000 1.040 60 V HN 0.829 nan 8.190 nan 0.000 0.434 61 K N 1.685 122.185 120.400 0.167 0.000 2.244 61 K HA 0.397 5.121 4.320 0.673 0.000 0.260 61 K C -0.679 176.037 176.600 0.193 0.000 0.951 61 K CA -0.648 55.637 56.287 -0.003 0.000 0.826 61 K CB 0.966 33.350 32.500 -0.194 0.000 1.108 61 K HN 1.079 nan 8.250 nan 0.000 0.433 62 H N 6.211 125.354 119.070 0.121 0.000 2.800 62 H HA 0.073 5.034 4.556 0.675 0.000 0.291 62 H C 0.685 175.935 175.328 -0.129 0.000 1.076 62 H CA -0.008 56.037 56.048 -0.004 0.000 1.452 62 H CB 0.882 30.808 29.762 0.273 0.000 1.461 62 H HN 0.721 nan 8.280 nan 0.000 0.488 63 M N 3.291 122.570 119.600 -0.535 0.000 2.132 63 M HA -0.146 4.738 4.480 0.673 0.000 0.263 63 M C 2.091 178.171 176.300 -0.367 0.000 1.065 63 M CA 1.475 56.557 55.300 -0.363 0.000 1.122 63 M CB -0.058 32.358 32.600 -0.307 0.000 1.365 63 M HN 0.579 nan 8.290 nan 0.000 0.411 64 E N 0.229 120.085 120.200 -0.573 0.000 2.110 64 E HA -0.162 4.591 4.350 0.673 0.000 0.193 64 E C 1.867 178.377 176.600 -0.150 0.000 0.988 64 E CA 2.064 58.260 56.400 -0.340 0.000 0.804 64 E CB 0.049 29.542 29.700 -0.346 0.000 0.745 64 E HN 0.586 nan 8.360 nan 0.000 0.458 65 T N -5.100 109.412 114.554 -0.069 0.000 3.015 65 T HA 0.281 5.035 4.350 0.673 0.000 0.250 65 T C 1.644 176.354 174.700 0.017 0.000 1.057 65 T CA 0.446 62.591 62.100 0.075 0.000 1.066 65 T CB 0.422 69.453 68.868 0.271 0.000 0.959 65 T HN 0.268 nan 8.240 nan 0.000 0.488 66 G N 2.108 110.884 108.800 -0.042 0.000 2.168 66 G HA2 -0.264 4.100 3.960 0.673 0.000 0.263 66 G HA3 -0.264 4.100 3.960 0.673 0.000 0.263 66 G C -0.042 174.769 174.900 -0.147 0.000 0.977 66 G CA 0.005 45.047 45.100 -0.097 0.000 0.659 66 G HN 0.618 nan 8.290 nan 0.000 0.533 67 N N 0.970 119.628 118.700 -0.070 0.000 2.492 67 N HA 0.252 5.395 4.740 0.673 0.000 0.260 67 N C 0.133 175.407 175.510 -0.393 0.000 1.215 67 N CA 0.193 53.119 53.050 -0.206 0.000 0.923 67 N CB 0.260 38.598 38.487 -0.248 0.000 1.092 67 N HN 0.348 nan 8.380 nan 0.000 0.448 68 H N 1.569 120.475 119.070 -0.273 0.000 2.487 68 H HA 0.301 5.260 4.556 0.672 0.000 0.333 68 H C -0.526 174.559 175.328 -0.406 0.000 1.114 68 H CA 0.246 56.162 56.048 -0.220 0.000 1.310 68 H CB 0.716 30.415 29.762 -0.105 0.000 1.462 68 H HN 0.449 nan 8.280 nan 0.000 0.516 69 Y N -0.644 119.792 120.300 0.228 0.000 2.581 69 Y HA 0.438 5.388 4.550 0.666 0.000 0.345 69 Y C -0.059 175.897 175.900 0.094 0.000 1.036 69 Y CA -1.080 57.145 58.100 0.207 0.000 1.042 69 Y CB 1.462 40.056 38.460 0.224 0.000 1.289 69 Y HN 0.674 nan 8.280 nan 0.000 0.471 70 A N 2.803 125.826 122.820 0.337 0.000 2.301 70 A HA 0.643 5.366 4.320 0.673 0.000 0.298 70 A C -0.638 177.014 177.584 0.112 0.000 1.185 70 A CA -0.510 51.638 52.037 0.185 0.000 0.830 70 A CB 0.206 19.350 19.000 0.239 0.000 1.112 70 A HN 0.789 nan 8.150 nan 0.000 0.508 71 M N 3.345 122.961 119.600 0.027 0.000 2.125 71 M HA 0.381 5.265 4.480 0.673 0.000 0.321 71 M C -0.495 175.786 176.300 -0.032 0.000 0.983 71 M CA -0.488 54.792 55.300 -0.033 0.000 0.934 71 M CB 0.857 33.404 32.600 -0.088 0.000 1.542 71 M HN 0.670 nan 8.290 nan 0.000 0.424 72 K N 5.628 126.006 120.400 -0.037 0.000 2.276 72 K HA 0.522 5.246 4.320 0.673 0.000 0.285 72 K C -1.550 174.970 176.600 -0.133 0.000 1.062 72 K CA -0.176 56.073 56.287 -0.062 0.000 0.918 72 K CB 0.664 33.149 32.500 -0.024 0.000 1.055 72 K HN 0.739 nan 8.250 nan 0.000 0.477 73 I N 6.604 127.066 120.570 -0.181 0.000 2.382 73 I HA 0.263 4.837 4.170 0.673 0.000 0.286 73 I C -0.831 175.102 176.117 -0.306 0.000 1.002 73 I CA -0.714 60.381 61.300 -0.340 0.000 1.135 73 I CB 1.193 39.040 38.000 -0.255 0.000 1.288 73 I HN 0.418 nan 8.210 nan 0.000 0.448 74 L N 5.173 126.168 121.223 -0.379 0.000 2.322 74 L HA 0.444 5.188 4.340 0.673 0.000 0.281 74 L C -0.204 176.479 176.870 -0.312 0.000 1.014 74 L CA -0.725 53.979 54.840 -0.225 0.000 0.815 74 L CB 1.640 43.622 42.059 -0.128 0.000 1.247 74 L HN 0.518 nan 8.230 nan 0.000 0.421 75 D N 3.090 123.390 120.400 -0.167 0.000 2.325 75 D HA 0.059 5.103 4.640 0.673 0.000 0.251 75 D C 0.792 176.983 176.300 -0.182 0.000 1.196 75 D CA 0.009 53.910 54.000 -0.166 0.000 0.866 75 D CB 1.304 42.062 40.800 -0.070 0.000 1.101 75 D HN 0.463 nan 8.370 nan 0.000 0.476 76 K N 2.476 122.702 120.400 -0.290 0.000 2.063 76 K HA -0.194 4.529 4.320 0.673 0.000 0.208 76 K C 1.877 178.446 176.600 -0.052 0.000 1.048 76 K CA 1.299 57.379 56.287 -0.345 0.000 0.928 76 K CB 0.189 32.464 32.500 -0.376 0.000 0.713 76 K HN 0.566 nan 8.250 nan 0.000 0.442 77 Q N 0.528 120.311 119.800 -0.028 0.000 2.124 77 Q HA -0.144 4.600 4.340 0.673 0.000 0.202 77 Q C 1.926 177.939 176.000 0.023 0.000 0.977 77 Q CA 1.323 57.137 55.803 0.019 0.000 0.850 77 Q CB 0.004 28.747 28.738 0.008 0.000 0.901 77 Q HN 0.258 nan 8.270 nan 0.000 0.429 78 K N 0.086 120.497 120.400 0.019 0.000 2.097 78 K HA -0.086 4.638 4.320 0.673 0.000 0.205 78 K C 2.126 178.741 176.600 0.024 0.000 1.050 78 K CA 1.079 57.400 56.287 0.057 0.000 0.938 78 K CB -0.055 32.510 32.500 0.108 0.000 0.718 78 K HN 0.010 nan 8.250 nan 0.000 0.442 79 V N 1.259 121.145 119.914 -0.047 0.000 2.287 79 V HA -0.252 4.272 4.120 0.673 0.000 0.248 79 V C 2.307 178.345 176.094 -0.094 0.000 1.053 79 V CA 1.613 63.777 62.300 -0.227 0.000 1.027 79 V CB -0.392 31.348 31.823 -0.138 0.000 0.646 79 V HN 0.085 nan 8.190 nan 0.000 0.447 80 V N -0.407 119.527 119.914 0.034 0.000 2.295 80 V HA -0.289 4.235 4.120 0.673 0.000 0.246 80 V C 2.428 178.513 176.094 -0.015 0.000 1.049 80 V CA 2.125 64.433 62.300 0.013 0.000 1.024 80 V CB -0.716 31.136 31.823 0.047 0.000 0.648 80 V HN 0.524 nan 8.190 nan 0.000 0.447 81 K N -0.341 120.060 120.400 0.002 0.000 2.152 81 K HA -0.092 4.632 4.320 0.673 0.000 0.206 81 K C 1.750 178.356 176.600 0.010 0.000 1.048 81 K CA 1.231 57.524 56.287 0.010 0.000 0.933 81 K CB -0.195 32.322 32.500 0.027 0.000 0.721 81 K HN 0.380 nan 8.250 nan 0.000 0.447 82 L N 0.559 121.781 121.223 -0.002 0.000 2.611 82 L HA 0.073 4.816 4.340 0.673 0.000 0.229 82 L C -0.112 176.745 176.870 -0.020 0.000 1.137 82 L CA 0.087 54.936 54.840 0.016 0.000 0.901 82 L CB -0.029 42.069 42.059 0.066 0.000 1.098 82 L HN 0.116 nan 8.230 nan 0.000 0.456 83 K N 0.214 120.581 120.400 -0.054 0.000 3.071 83 K HA -0.207 4.517 4.320 0.673 0.000 0.265 83 K C 0.218 176.747 176.600 -0.117 0.000 1.060 83 K CA 0.174 56.416 56.287 -0.075 0.000 0.767 83 K CB -0.967 31.503 32.500 -0.050 0.000 1.241 83 K HN 0.274 nan 8.250 nan 0.000 0.486 84 Q N -0.452 119.255 119.800 -0.155 0.000 2.175 84 Q HA 0.250 4.993 4.340 0.673 0.000 0.225 84 Q C 1.440 177.378 176.000 -0.103 0.000 0.837 84 Q CA 0.018 55.721 55.803 -0.168 0.000 1.032 84 Q CB 0.284 28.776 28.738 -0.409 0.000 1.137 84 Q HN 0.486 nan 8.270 nan 0.000 0.483 85 I N 0.186 120.693 120.570 -0.104 0.000 2.113 85 I HA -0.292 4.282 4.170 0.673 0.000 0.238 85 I C 2.267 178.366 176.117 -0.031 0.000 1.070 85 I CA 1.394 62.634 61.300 -0.099 0.000 1.332 85 I CB 0.011 37.824 38.000 -0.310 0.000 1.044 85 I HN 0.172 nan 8.210 nan 0.000 0.402 86 E N 0.558 120.713 120.200 -0.075 0.000 2.110 86 E HA -0.231 4.523 4.350 0.673 0.000 0.193 86 E C 2.070 178.763 176.600 0.154 0.000 0.988 86 E CA 1.626 58.029 56.400 0.005 0.000 0.804 86 E CB -0.199 29.481 29.700 -0.033 0.000 0.745 86 E HN 0.531 nan 8.360 nan 0.000 0.458 87 H N -1.455 117.679 119.070 0.106 0.000 2.387 87 H HA -0.071 4.891 4.556 0.676 0.000 0.299 87 H C 1.836 177.260 175.328 0.160 0.000 1.090 87 H CA 1.368 57.509 56.048 0.154 0.000 1.332 87 H CB 0.171 30.043 29.762 0.184 0.000 1.386 87 H HN 0.161 nan 8.280 nan 0.000 0.516 88 T N 0.929 115.648 114.554 0.275 0.000 2.777 88 T HA -0.094 4.660 4.350 0.673 0.000 0.266 88 T C 2.152 177.053 174.700 0.336 0.000 1.040 88 T CA 0.760 63.028 62.100 0.279 0.000 1.141 88 T CB -0.168 68.850 68.868 0.250 0.000 0.868 88 T HN 0.214 nan 8.240 nan 0.000 0.444 89 L N 1.168 122.577 121.223 0.310 0.000 2.083 89 L HA -0.121 4.623 4.340 0.673 0.000 0.209 89 L C 2.566 179.552 176.870 0.193 0.000 1.083 89 L CA 0.908 55.900 54.840 0.254 0.000 0.752 89 L CB -0.710 41.449 42.059 0.167 0.000 0.899 89 L HN 0.212 nan 8.230 nan 0.000 0.433 90 N N 0.277 119.120 118.700 0.238 0.000 2.043 90 N HA -0.248 4.895 4.740 0.673 0.000 0.193 90 N C 1.764 177.456 175.510 0.302 0.000 1.037 90 N CA 1.575 54.799 53.050 0.290 0.000 0.851 90 N CB -0.266 38.414 38.487 0.322 0.000 1.027 90 N HN 0.423 nan 8.380 nan 0.000 0.422 91 E N 0.963 121.336 120.200 0.287 0.000 2.058 91 E HA -0.204 4.550 4.350 0.673 0.000 0.194 91 E C 1.919 178.641 176.600 0.204 0.000 0.997 91 E CA 1.157 57.734 56.400 0.296 0.000 0.801 91 E CB 0.066 29.930 29.700 0.273 0.000 0.746 91 E HN 0.124 nan 8.360 nan 0.000 0.450 92 K N 1.014 121.494 120.400 0.133 0.000 2.057 92 K HA -0.181 4.543 4.320 0.673 0.000 0.206 92 K C 2.315 178.879 176.600 -0.060 0.000 1.050 92 K CA 1.303 57.561 56.287 -0.049 0.000 0.935 92 K CB -0.263 32.031 32.500 -0.344 0.000 0.715 92 K HN 0.060 nan 8.250 nan 0.000 0.439 93 R N 0.481 120.975 120.500 -0.010 0.000 2.081 93 R HA -0.056 4.688 4.340 0.673 0.000 0.235 93 R C 2.443 178.845 176.300 0.170 0.000 1.131 93 R CA 1.399 57.481 56.100 -0.029 0.000 0.960 93 R CB -0.179 30.032 30.300 -0.148 0.000 0.856 93 R HN 0.219 nan 8.270 nan 0.000 0.436 94 I N 0.441 121.221 120.570 0.350 0.000 2.163 94 I HA -0.281 4.293 4.170 0.673 0.000 0.240 94 I C 2.175 178.453 176.117 0.268 0.000 1.081 94 I CA 1.097 62.688 61.300 0.484 0.000 1.353 94 I CB -0.197 38.130 38.000 0.544 0.000 1.054 94 I HN 0.213 nan 8.210 nan 0.000 0.407 95 L N 0.615 121.889 121.223 0.086 0.000 2.191 95 L HA -0.216 4.527 4.340 0.673 0.000 0.212 95 L C 2.550 179.410 176.870 -0.018 0.000 1.103 95 L CA 1.155 55.953 54.840 -0.071 0.000 0.769 95 L CB -0.491 41.480 42.059 -0.146 0.000 0.908 95 L HN 0.425 nan 8.230 nan 0.000 0.438 96 Q N -0.482 119.312 119.800 -0.010 0.000 2.435 96 Q HA -0.012 4.732 4.340 0.673 0.000 0.207 96 Q C 1.651 177.649 176.000 -0.003 0.000 0.956 96 Q CA 1.269 57.050 55.803 -0.036 0.000 0.917 96 Q CB -0.156 28.531 28.738 -0.084 0.000 0.997 96 Q HN 0.299 nan 8.270 nan 0.000 0.497 97 A N 0.566 123.421 122.820 0.059 0.000 2.140 97 A HA 0.349 5.073 4.320 0.673 0.000 0.209 97 A C 0.895 178.656 177.584 0.296 0.000 1.181 97 A CA 0.271 52.336 52.037 0.047 0.000 0.824 97 A CB 0.025 18.855 19.000 -0.282 0.000 0.879 97 A HN 0.333 nan 8.150 nan 0.000 0.480 98 V N -1.420 118.716 119.914 0.369 0.000 3.083 98 V HA 0.563 5.086 4.120 0.673 0.000 0.306 98 V C -0.350 175.911 176.094 0.278 0.000 1.077 98 V CA -0.757 61.813 62.300 0.450 0.000 1.073 98 V CB 1.277 33.340 31.823 0.400 0.000 1.081 98 V HN 0.337 nan 8.190 nan 0.000 0.474 99 N N 1.217 120.091 118.700 0.289 0.000 2.752 99 N HA 0.424 5.568 4.740 0.673 0.000 0.268 99 N C -2.119 173.416 175.510 0.042 0.000 1.190 99 N CA -0.193 52.935 53.050 0.130 0.000 0.897 99 N CB 1.641 40.207 38.487 0.130 0.000 1.515 99 N HN 0.791 nan 8.380 nan 0.000 0.567 100 F N 3.671 123.457 119.950 -0.273 0.000 2.678 100 F HA 0.501 5.418 4.527 0.650 0.000 0.308 100 F C -1.811 173.758 175.800 -0.385 0.000 1.118 100 F CA -1.571 56.182 58.000 -0.410 0.000 0.959 100 F CB 1.901 40.485 39.000 -0.693 0.000 1.305 100 F HN 0.201 nan 8.300 nan 0.000 0.443 101 P HA -0.106 nan 4.420 nan 0.000 0.219 101 P C 0.470 177.264 177.300 -0.842 0.000 1.146 101 P CA 1.610 64.026 63.100 -1.139 0.000 0.808 101 P CB -0.009 30.544 31.700 -1.912 0.000 0.779 102 F N -1.879 117.997 119.950 -0.123 0.000 2.647 102 F HA 0.292 4.866 4.527 0.079 0.000 0.300 102 F C 0.798 176.672 175.800 0.123 0.000 1.106 102 F CA -0.421 57.603 58.000 0.040 0.000 1.313 102 F CB -0.476 38.583 39.000 0.098 0.000 1.007 102 F HN -0.210 nan 8.300 nan 0.000 0.536 103 L N 0.145 121.480 121.223 0.186 0.000 2.342 103 L HA 0.526 5.270 4.340 0.673 0.000 0.271 103 L C 0.180 177.096 176.870 0.077 0.000 1.008 103 L CA -0.871 54.066 54.840 0.162 0.000 0.818 103 L CB 2.322 44.477 42.059 0.160 0.000 1.296 103 L HN 0.014 nan 8.230 nan 0.000 0.427 104 T N -1.270 113.323 114.554 0.065 0.000 3.029 104 T HA 0.292 5.046 4.350 0.673 0.000 0.346 104 T C -0.092 174.601 174.700 -0.011 0.000 1.211 104 T CA -0.971 61.156 62.100 0.046 0.000 1.009 104 T CB 0.248 69.172 68.868 0.094 0.000 1.084 104 T HN 0.611 nan 8.240 nan 0.000 0.536 105 K N 2.524 122.914 120.400 -0.018 0.000 2.344 105 K HA 0.222 4.945 4.320 0.673 0.000 0.260 105 K C -0.324 176.244 176.600 -0.053 0.000 0.988 105 K CA -0.852 55.411 56.287 -0.040 0.000 0.909 105 K CB 0.238 32.728 32.500 -0.015 0.000 0.968 105 K HN 0.254 nan 8.250 nan 0.000 0.505 106 L N 3.245 124.426 121.223 -0.070 0.000 2.418 106 L HA -0.002 4.742 4.340 0.673 0.000 0.274 106 L C 1.379 178.148 176.870 -0.167 0.000 1.135 106 L CA 0.632 55.418 54.840 -0.090 0.000 0.870 106 L CB 0.490 42.502 42.059 -0.079 0.000 1.154 106 L HN 0.744 nan 8.230 nan 0.000 0.462 107 E N 3.349 123.392 120.200 -0.261 0.000 2.076 107 E HA 0.029 4.782 4.350 0.673 0.000 0.190 107 E C -0.247 175.814 176.600 -0.900 0.000 0.979 107 E CA 1.166 57.197 56.400 -0.614 0.000 0.807 107 E CB 0.125 29.363 29.700 -0.770 0.000 0.761 107 E HN 0.408 nan 8.360 nan 0.000 0.454 108 F N -0.863 119.032 119.950 -0.092 0.000 2.645 108 F HA 0.340 5.273 4.527 0.676 0.000 0.310 108 F C -0.137 175.691 175.800 0.046 0.000 1.102 108 F CA -1.079 56.938 58.000 0.027 0.000 0.952 108 F CB 1.813 40.903 39.000 0.150 0.000 1.326 108 F HN -0.283 nan 8.300 nan 0.000 0.456 109 S N 1.076 116.968 115.700 0.320 0.000 2.588 109 S HA 0.954 5.828 4.470 0.673 0.000 0.275 109 S C -1.350 173.495 174.600 0.408 0.000 1.130 109 S CA -0.702 57.617 58.200 0.197 0.000 0.855 109 S CB 2.561 65.741 63.200 -0.035 0.000 1.116 109 S HN 0.971 nan 8.310 nan 0.000 0.472 110 F N -1.614 118.540 119.950 0.341 0.000 2.858 110 F HA 0.820 5.751 4.527 0.673 0.000 0.319 110 F C -1.566 174.474 175.800 0.400 0.000 1.166 110 F CA -1.118 57.061 58.000 0.298 0.000 0.899 110 F CB 0.910 39.983 39.000 0.122 0.000 1.332 110 F HN 0.916 nan 8.300 nan 0.000 0.461 111 K N -0.149 120.511 120.400 0.433 0.000 2.509 111 K HA 0.763 5.487 4.320 0.673 0.000 0.266 111 K C -2.156 174.605 176.600 0.269 0.000 0.987 111 K CA -0.707 55.726 56.287 0.243 0.000 0.868 111 K CB 2.997 35.503 32.500 0.011 0.000 1.421 111 K HN 0.798 nan 8.250 nan 0.000 0.444 112 D N -0.616 119.914 120.400 0.217 0.000 2.846 112 D HA 0.151 5.195 4.640 0.673 0.000 0.273 112 D C 0.224 176.565 176.300 0.067 0.000 1.145 112 D CA -0.680 53.404 54.000 0.139 0.000 1.091 112 D CB 0.090 40.977 40.800 0.144 0.000 1.364 112 D HN 0.647 nan 8.370 nan 0.000 0.613 113 N N -1.022 117.714 118.700 0.059 0.000 2.205 113 N HA -0.118 5.026 4.740 0.673 0.000 0.186 113 N C 1.091 176.601 175.510 -0.000 0.000 1.015 113 N CA 1.341 54.411 53.050 0.033 0.000 0.862 113 N CB 0.018 38.527 38.487 0.038 0.000 0.986 113 N HN 0.212 nan 8.380 nan 0.000 0.429 114 S N -0.657 115.036 115.700 -0.011 0.000 2.545 114 S HA 0.176 5.050 4.470 0.673 0.000 0.232 114 S C 0.160 174.658 174.600 -0.170 0.000 1.070 114 S CA -0.092 58.071 58.200 -0.060 0.000 0.923 114 S CB 0.395 63.578 63.200 -0.028 0.000 0.806 114 S HN 0.253 nan 8.310 nan 0.000 0.506 115 N N 0.642 119.210 118.700 -0.220 0.000 2.380 115 N HA 0.537 5.681 4.740 0.673 0.000 0.290 115 N C -1.423 173.682 175.510 -0.674 0.000 1.236 115 N CA -0.457 52.292 53.050 -0.502 0.000 0.780 115 N CB 1.479 39.536 38.487 -0.717 0.000 1.438 115 N HN 0.061 nan 8.380 nan 0.000 0.491 116 L N 0.997 121.677 121.223 -0.906 0.000 2.334 116 L HA 0.541 5.284 4.340 0.673 0.000 0.276 116 L C -1.158 175.162 176.870 -0.917 0.000 1.014 116 L CA -0.779 53.477 54.840 -0.974 0.000 0.815 116 L CB 0.788 42.071 42.059 -1.293 0.000 1.268 116 L HN 0.419 nan 8.230 nan 0.000 0.428 117 Y N 2.318 122.339 120.300 -0.464 0.000 2.406 117 Y HA 0.623 5.576 4.550 0.671 0.000 0.340 117 Y C -0.254 175.446 175.900 -0.333 0.000 0.975 117 Y CA -0.655 57.109 58.100 -0.559 0.000 1.056 117 Y CB 2.134 39.798 38.460 -1.327 0.000 1.210 117 Y HN 0.407 nan 8.280 nan 0.000 0.448 118 M N 4.143 123.704 119.600 -0.066 0.000 2.204 118 M HA 0.545 5.429 4.480 0.673 0.000 0.293 118 M C -1.533 174.749 176.300 -0.029 0.000 0.994 118 M CA -0.805 54.493 55.300 -0.005 0.000 0.925 118 M CB 2.058 34.691 32.600 0.056 0.000 1.577 118 M HN 0.309 nan 8.290 nan 0.000 0.439 119 V N 4.793 124.699 119.914 -0.014 0.000 2.417 119 V HA 0.616 5.140 4.120 0.673 0.000 0.291 119 V C -0.264 175.817 176.094 -0.023 0.000 1.024 119 V CA -0.310 61.975 62.300 -0.025 0.000 0.861 119 V CB 1.734 33.547 31.823 -0.017 0.000 0.985 119 V HN 0.908 nan 8.190 nan 0.000 0.436 120 M N 2.270 121.907 119.600 0.062 0.000 2.593 120 M HA 0.459 5.343 4.480 0.673 0.000 0.290 120 M C -0.193 176.294 176.300 0.312 0.000 1.244 120 M CA -0.617 54.752 55.300 0.115 0.000 0.857 120 M CB 2.404 35.070 32.600 0.109 0.000 1.738 120 M HN 0.661 nan 8.290 nan 0.000 0.461 121 E N 1.387 121.761 120.200 0.290 0.000 2.652 121 E HA -0.117 4.637 4.350 0.673 0.000 0.255 121 E C -1.574 175.222 176.600 0.326 0.000 0.952 121 E CA 0.252 56.849 56.400 0.329 0.000 0.947 121 E CB 0.522 30.333 29.700 0.185 0.000 0.912 121 E HN 0.450 nan 8.360 nan 0.000 0.489 122 Y N 3.631 124.045 120.300 0.191 0.000 2.335 122 Y HA 0.363 5.325 4.550 0.687 0.000 0.331 122 Y C -0.590 175.401 175.900 0.152 0.000 1.094 122 Y CA -0.892 57.303 58.100 0.158 0.000 1.253 122 Y CB 0.948 39.481 38.460 0.122 0.000 1.203 122 Y HN 0.467 nan 8.280 nan 0.000 0.508 123 A N 9.434 132.138 122.820 -0.194 0.000 2.322 123 A HA 0.434 5.158 4.320 0.673 0.000 0.327 123 A C -2.147 175.197 177.584 -0.400 0.000 1.394 123 A CA -1.560 50.356 52.037 -0.201 0.000 0.921 123 A CB 0.259 19.305 19.000 0.075 0.000 1.153 123 A HN 0.688 nan 8.150 nan 0.000 0.523 124 P HA -0.009 nan 4.420 nan 0.000 0.236 124 P C 1.279 178.840 177.300 0.436 0.000 1.177 124 P CA 1.202 64.183 63.100 -0.199 0.000 0.773 124 P CB 0.241 31.813 31.700 -0.213 0.000 0.878 125 G N -0.583 108.425 108.800 0.347 0.000 2.744 125 G HA2 0.329 4.693 3.960 0.673 0.000 0.211 125 G HA3 0.329 4.693 3.960 0.673 0.000 0.211 125 G C 0.821 175.808 174.900 0.144 0.000 1.143 125 G CA 0.445 45.744 45.100 0.333 0.000 0.788 125 G HN 0.599 nan 8.290 nan 0.000 0.534 126 G N -0.284 108.403 108.800 -0.189 0.000 2.698 126 G HA2 -0.168 4.196 3.960 0.673 0.000 0.225 126 G HA3 -0.168 4.196 3.960 0.673 0.000 0.225 126 G C -0.491 174.306 174.900 -0.172 0.000 1.345 126 G CA -0.522 44.147 45.100 -0.718 0.000 0.871 126 G HN 0.418 nan 8.290 nan 0.000 0.540 127 E N -0.144 119.968 120.200 -0.146 0.000 2.313 127 E HA 0.347 5.100 4.350 0.673 0.000 0.276 127 E C 1.687 178.408 176.600 0.201 0.000 1.031 127 E CA -0.147 56.305 56.400 0.086 0.000 0.857 127 E CB 1.237 31.024 29.700 0.146 0.000 1.040 127 E HN 0.566 nan 8.360 nan 0.000 0.408 128 M N 3.801 123.529 119.600 0.214 0.000 2.108 128 M HA -0.241 4.643 4.480 0.673 0.000 0.257 128 M C 1.800 178.251 176.300 0.252 0.000 1.071 128 M CA 1.730 57.180 55.300 0.249 0.000 1.093 128 M CB -0.163 32.491 32.600 0.090 0.000 1.345 128 M HN 0.733 nan 8.290 nan 0.000 0.403 129 F N 0.707 120.697 119.950 0.067 0.000 2.085 129 F HA -0.314 4.613 4.527 0.666 0.000 0.299 129 F C 2.149 177.942 175.800 -0.011 0.000 1.096 129 F CA 2.415 60.430 58.000 0.025 0.000 1.227 129 F CB -0.660 38.356 39.000 0.026 0.000 0.983 129 F HN 0.192 nan 8.300 nan 0.000 0.482 130 S N -0.497 115.204 115.700 0.002 0.000 2.356 130 S HA -0.202 4.672 4.470 0.673 0.000 0.223 130 S C 1.852 176.277 174.600 -0.292 0.000 1.032 130 S CA 1.307 59.386 58.200 -0.201 0.000 1.005 130 S CB -0.649 62.405 63.200 -0.244 0.000 0.867 130 S HN 0.561 nan 8.310 nan 0.000 0.449 131 H N 0.378 119.437 119.070 -0.019 0.000 2.357 131 H HA 0.050 5.009 4.556 0.672 0.000 0.301 131 H C 2.244 177.547 175.328 -0.042 0.000 1.082 131 H CA 1.106 57.152 56.048 -0.004 0.000 1.342 131 H CB -0.641 29.162 29.762 0.069 0.000 1.389 131 H HN 0.220 nan 8.280 nan 0.000 0.511 132 L N 1.421 122.654 121.223 0.017 0.000 2.012 132 L HA -0.150 4.594 4.340 0.673 0.000 0.210 132 L C 2.434 179.086 176.870 -0.363 0.000 1.073 132 L CA 1.492 56.101 54.840 -0.384 0.000 0.748 132 L CB -0.321 41.431 42.059 -0.511 0.000 0.891 132 L HN -0.021 nan 8.230 nan 0.000 0.431 133 R N -0.474 119.781 120.500 -0.409 0.000 2.075 133 R HA -0.130 4.613 4.340 0.673 0.000 0.232 133 R C 2.394 178.551 176.300 -0.237 0.000 1.126 133 R CA 1.562 57.431 56.100 -0.385 0.000 0.963 133 R CB -0.747 29.200 30.300 -0.589 0.000 0.858 133 R HN 0.450 nan 8.270 nan 0.000 0.435 134 R N 0.669 121.051 120.500 -0.197 0.000 2.070 134 R HA -0.035 4.709 4.340 0.673 0.000 0.233 134 R C 2.356 178.606 176.300 -0.083 0.000 1.137 134 R CA 1.422 57.452 56.100 -0.117 0.000 0.945 134 R CB -0.274 29.973 30.300 -0.088 0.000 0.845 134 R HN 0.115 nan 8.270 nan 0.000 0.430 135 I N -0.629 119.901 120.570 -0.066 0.000 2.394 135 I HA -0.087 4.486 4.170 0.673 0.000 0.251 135 I C 1.826 177.902 176.117 -0.068 0.000 1.136 135 I CA 1.337 62.613 61.300 -0.040 0.000 1.425 135 I CB -0.047 37.962 38.000 0.016 0.000 1.079 135 I HN 0.707 nan 8.210 nan 0.000 0.425 136 G N 1.125 109.849 108.800 -0.127 0.000 2.784 136 G HA2 -0.214 4.149 3.960 0.673 0.000 0.204 136 G HA3 -0.214 4.149 3.960 0.673 0.000 0.204 136 G C 0.489 175.274 174.900 -0.191 0.000 1.300 136 G CA 0.057 45.077 45.100 -0.134 0.000 0.863 136 G HN 0.475 nan 8.290 nan 0.000 0.541 137 R N -0.832 119.561 120.500 -0.178 0.000 2.752 137 R HA 0.767 5.510 4.340 0.673 0.000 0.271 137 R C -1.106 175.139 176.300 -0.091 0.000 1.026 137 R CA -0.968 54.989 56.100 -0.237 0.000 0.901 137 R CB 0.691 30.923 30.300 -0.112 0.000 1.243 137 R HN 0.236 nan 8.270 nan 0.000 0.463 141 P HA -0.184 nan 4.420 nan 0.000 0.216 141 P C 1.112 178.336 177.300 -0.127 0.000 1.150 141 P CA 1.441 64.429 63.100 -0.187 0.000 0.837 141 P CB -0.067 31.528 31.700 -0.174 0.000 0.786 142 H N -0.568 118.386 119.070 -0.193 0.000 2.299 142 H HA -0.061 4.894 4.556 0.664 0.000 0.302 142 H C 1.933 177.123 175.328 -0.230 0.000 1.078 142 H CA 1.208 57.069 56.048 -0.312 0.000 1.323 142 H CB -0.185 29.394 29.762 -0.304 0.000 1.381 142 H HN -0.014 nan 8.280 nan 0.000 0.498 143 A N 1.161 124.088 122.820 0.179 0.000 1.908 143 A HA -0.214 4.510 4.320 0.673 0.000 0.218 143 A C 2.376 180.149 177.584 0.315 0.000 1.181 143 A CA 1.647 53.881 52.037 0.328 0.000 0.627 143 A CB -0.691 18.529 19.000 0.367 0.000 0.818 143 A HN 0.491 nan 8.150 nan 0.000 0.445 144 R N -1.661 118.895 120.500 0.094 0.000 2.081 144 R HA -0.166 4.578 4.340 0.673 0.000 0.235 144 R C 1.981 178.277 176.300 -0.006 0.000 1.131 144 R CA 1.818 57.802 56.100 -0.193 0.000 0.960 144 R CB -0.468 29.309 30.300 -0.873 0.000 0.856 144 R HN 0.515 nan 8.270 nan 0.000 0.436 145 F N 0.596 120.405 119.950 -0.234 0.000 2.095 145 F HA -0.273 4.683 4.527 0.715 0.000 0.298 145 F C 1.509 177.207 175.800 -0.171 0.000 1.104 145 F CA 1.564 59.383 58.000 -0.301 0.000 1.232 145 F CB -0.463 38.242 39.000 -0.492 0.000 0.987 145 F HN 0.013 nan 8.300 nan 0.000 0.475 146 Y N 0.530 120.808 120.300 -0.038 0.000 2.163 146 Y HA -0.059 4.885 4.550 0.656 0.000 0.288 146 Y C 2.714 178.568 175.900 -0.077 0.000 1.136 146 Y CA 0.733 58.758 58.100 -0.125 0.000 1.147 146 Y CB -1.704 36.811 38.460 0.091 0.000 0.987 146 Y HN 0.163 nan 8.280 nan 0.000 0.509 147 A N 0.306 123.301 122.820 0.292 0.000 1.917 147 A HA -0.201 4.523 4.320 0.673 0.000 0.219 147 A C 2.525 180.282 177.584 0.288 0.000 1.182 147 A CA 2.262 54.519 52.037 0.367 0.000 0.633 147 A CB -1.288 18.108 19.000 0.659 0.000 0.819 147 A HN 0.414 nan 8.150 nan 0.000 0.448 148 A N -0.754 122.182 122.820 0.195 0.000 1.908 148 A HA -0.241 4.483 4.320 0.673 0.000 0.218 148 A C 2.113 179.717 177.584 0.033 0.000 1.181 148 A CA 1.773 53.837 52.037 0.045 0.000 0.627 148 A CB -0.579 18.204 19.000 -0.363 0.000 0.818 148 A HN 0.690 nan 8.150 nan 0.000 0.445 149 Q N -0.661 118.975 119.800 -0.273 0.000 2.119 149 Q HA -0.100 4.644 4.340 0.673 0.000 0.201 149 Q C 1.953 177.770 176.000 -0.305 0.000 0.972 149 Q CA 1.216 56.639 55.803 -0.633 0.000 0.847 149 Q CB -0.265 27.806 28.738 -1.113 0.000 0.903 149 Q HN 0.601 nan 8.270 nan 0.000 0.433 150 I N 0.241 120.686 120.570 -0.209 0.000 2.226 150 I HA -0.203 4.371 4.170 0.673 0.000 0.245 150 I C 2.287 178.229 176.117 -0.292 0.000 1.100 150 I CA 1.081 62.180 61.300 -0.335 0.000 1.374 150 I CB -1.174 36.611 38.000 -0.360 0.000 1.057 150 I HN 0.059 nan 8.210 nan 0.000 0.413 151 V N 1.041 120.978 119.914 0.038 0.000 2.295 151 V HA -0.251 4.273 4.120 0.673 0.000 0.246 151 V C 2.631 178.873 176.094 0.246 0.000 1.049 151 V CA 1.509 63.955 62.300 0.243 0.000 1.024 151 V CB -0.566 31.381 31.823 0.206 0.000 0.648 151 V HN 0.313 nan 8.190 nan 0.000 0.447 152 L N -0.449 120.949 121.223 0.292 0.000 2.083 152 L HA -0.161 4.582 4.340 0.673 0.000 0.209 152 L C 2.617 179.755 176.870 0.447 0.000 1.083 152 L CA 1.883 56.988 54.840 0.443 0.000 0.752 152 L CB -0.887 41.595 42.059 0.705 0.000 0.899 152 L HN 0.344 nan 8.230 nan 0.000 0.433 153 T N -0.580 114.205 114.554 0.386 0.000 2.777 153 T HA -0.112 4.642 4.350 0.673 0.000 0.266 153 T C 1.680 176.468 174.700 0.146 0.000 1.040 153 T CA 1.081 63.357 62.100 0.293 0.000 1.141 153 T CB -0.186 68.847 68.868 0.274 0.000 0.868 153 T HN 0.059 nan 8.240 nan 0.000 0.444 154 F N 1.581 121.431 119.950 -0.167 0.000 2.146 154 F HA 0.073 5.016 4.527 0.693 0.000 0.298 154 F C 2.470 177.996 175.800 -0.456 0.000 1.096 154 F CA 0.334 57.993 58.000 -0.569 0.000 1.275 154 F CB -1.000 37.442 39.000 -0.931 0.000 1.008 154 F HN 0.282 nan 8.300 nan 0.000 0.480 155 E N -0.621 119.672 120.200 0.155 0.000 2.085 155 E HA -0.308 4.446 4.350 0.673 0.000 0.194 155 E C 2.291 178.926 176.600 0.057 0.000 0.994 155 E CA 1.487 57.993 56.400 0.178 0.000 0.801 155 E CB -0.502 29.314 29.700 0.193 0.000 0.743 155 E HN 0.418 nan 8.360 nan 0.000 0.453 156 Y N 1.125 121.320 120.300 -0.175 0.000 2.070 156 Y HA -0.240 4.727 4.550 0.695 0.000 0.280 156 Y C 2.005 177.741 175.900 -0.273 0.000 1.148 156 Y CA 2.016 59.905 58.100 -0.351 0.000 1.125 156 Y CB -0.438 37.420 38.460 -1.002 0.000 0.975 156 Y HN 0.023 nan 8.280 nan 0.000 0.492 157 L N -0.686 120.400 121.223 -0.228 0.000 2.012 157 L HA -0.301 4.443 4.340 0.673 0.000 0.210 157 L C 2.536 179.291 176.870 -0.192 0.000 1.073 157 L CA 1.623 56.312 54.840 -0.253 0.000 0.748 157 L CB -0.910 41.118 42.059 -0.053 0.000 0.891 157 L HN 0.338 nan 8.230 nan 0.000 0.431 158 H N -0.464 118.489 119.070 -0.194 0.000 2.421 158 H HA -0.116 4.851 4.556 0.684 0.000 0.298 158 H C 2.606 177.823 175.328 -0.186 0.000 1.087 158 H CA 1.393 57.342 56.048 -0.165 0.000 1.330 158 H CB -0.509 29.226 29.762 -0.045 0.000 1.388 158 H HN 0.420 nan 8.280 nan 0.000 0.526 159 S N 0.326 115.971 115.700 -0.092 0.000 2.423 159 S HA -0.046 4.828 4.470 0.673 0.000 0.231 159 S C 1.806 176.237 174.600 -0.283 0.000 1.014 159 S CA 0.571 58.676 58.200 -0.158 0.000 0.965 159 S CB -0.499 62.610 63.200 -0.152 0.000 0.785 159 S HN 0.343 nan 8.310 nan 0.000 0.495 160 L N 1.378 122.328 121.223 -0.455 0.000 2.612 160 L HA 0.209 4.953 4.340 0.673 0.000 0.230 160 L C -0.119 176.459 176.870 -0.486 0.000 1.140 160 L CA 0.069 54.532 54.840 -0.628 0.000 0.896 160 L CB -0.666 40.693 42.059 -1.166 0.000 1.065 160 L HN 0.175 nan 8.230 nan 0.000 0.447 161 D N 0.210 120.425 120.400 -0.308 0.000 2.981 161 D HA -0.164 4.880 4.640 0.673 0.000 0.223 161 D C -0.065 176.097 176.300 -0.229 0.000 1.151 161 D CA 0.781 54.639 54.000 -0.238 0.000 0.827 161 D CB -1.324 39.342 40.800 -0.222 0.000 1.101 161 D HN 0.302 nan 8.370 nan 0.000 0.426 162 L N 0.776 121.869 121.223 -0.217 0.000 2.309 162 L HA 0.590 5.334 4.340 0.673 0.000 0.282 162 L C 0.662 177.500 176.870 -0.052 0.000 1.036 162 L CA -0.680 54.083 54.840 -0.128 0.000 0.806 162 L CB 1.953 43.943 42.059 -0.115 0.000 1.220 162 L HN 0.016 nan 8.230 nan 0.000 0.429 163 I N 1.163 121.695 120.570 -0.063 0.000 2.441 163 I HA 0.152 4.726 4.170 0.673 0.000 0.295 163 I C -0.171 175.922 176.117 -0.039 0.000 0.994 163 I CA -0.337 60.914 61.300 -0.082 0.000 1.144 163 I CB 2.043 39.971 38.000 -0.121 0.000 1.314 163 I HN 0.640 nan 8.210 nan 0.000 0.445 164 Y N 6.960 127.110 120.300 -0.250 0.000 2.266 164 Y HA 0.252 5.224 4.550 0.703 0.000 0.294 164 Y C 1.310 177.106 175.900 -0.173 0.000 1.127 164 Y CA 0.865 58.777 58.100 -0.313 0.000 1.140 164 Y CB 0.227 38.456 38.460 -0.384 0.000 1.071 164 Y HN 0.662 nan 8.280 nan 0.000 0.525 165 R N 0.094 120.432 120.500 -0.270 0.000 3.963 165 R HA -0.220 4.524 4.340 0.673 0.000 0.394 165 R C -0.840 175.319 176.300 -0.235 0.000 1.131 165 R CA 1.081 57.055 56.100 -0.209 0.000 1.059 165 R CB -2.188 28.041 30.300 -0.119 0.000 1.614 165 R HN 0.414 nan 8.270 nan 0.000 0.546 166 D N 0.186 120.267 120.400 -0.532 0.000 3.216 166 D HA 0.141 5.184 4.640 0.673 0.000 0.348 166 D C -1.039 175.190 176.300 -0.118 0.000 1.407 166 D CA -0.445 53.403 54.000 -0.253 0.000 0.744 166 D CB 0.377 41.085 40.800 -0.153 0.000 1.264 166 D HN 0.056 nan 8.370 nan 0.000 0.543 167 L N 2.288 123.602 121.223 0.151 0.000 2.462 167 L HA 0.346 5.090 4.340 0.673 0.000 0.272 167 L C -0.159 176.580 176.870 -0.219 0.000 1.166 167 L CA 0.871 55.888 54.840 0.296 0.000 0.880 167 L CB -0.148 42.200 42.059 0.482 0.000 1.142 167 L HN 0.238 nan 8.230 nan 0.000 0.473 168 K N 2.961 123.229 120.400 -0.219 0.000 2.625 168 K HA 0.413 5.137 4.320 0.673 0.000 0.284 168 K C -2.794 173.756 176.600 -0.083 0.000 0.984 168 K CA -1.427 54.570 56.287 -0.483 0.000 0.865 168 K CB 0.598 32.776 32.500 -0.536 0.000 1.468 168 K HN 0.019 nan 8.250 nan 0.000 0.407 169 P HA -0.164 nan 4.420 nan 0.000 0.219 169 P C 0.360 177.764 177.300 0.172 0.000 1.146 169 P CA 1.299 64.488 63.100 0.148 0.000 0.808 169 P CB 0.156 32.003 31.700 0.244 0.000 0.779 170 E N -0.783 119.480 120.200 0.104 0.000 2.209 170 E HA -0.137 4.617 4.350 0.673 0.000 0.196 170 E C 1.044 177.680 176.600 0.061 0.000 0.993 170 E CA 0.985 57.391 56.400 0.011 0.000 0.819 170 E CB -0.586 29.016 29.700 -0.164 0.000 0.745 170 E HN 0.275 nan 8.360 nan 0.000 0.477 171 N N -0.401 118.347 118.700 0.079 0.000 2.214 171 N HA 0.133 5.277 4.740 0.673 0.000 0.214 171 N C -0.737 174.867 175.510 0.157 0.000 1.132 171 N CA 0.088 53.215 53.050 0.129 0.000 0.856 171 N CB 0.670 39.255 38.487 0.162 0.000 1.020 171 N HN 0.087 nan 8.380 nan 0.000 0.509 172 L N 1.442 122.738 121.223 0.121 0.000 2.277 172 L HA 0.429 5.173 4.340 0.673 0.000 0.284 172 L C -0.325 176.600 176.870 0.092 0.000 1.028 172 L CA -0.384 54.508 54.840 0.088 0.000 0.835 172 L CB 0.729 42.801 42.059 0.021 0.000 1.215 172 L HN -0.185 nan 8.230 nan 0.000 0.425 173 M N 4.177 123.851 119.600 0.124 0.000 2.277 173 M HA 0.436 5.320 4.480 0.673 0.000 0.350 173 M C -0.192 176.182 176.300 0.124 0.000 1.180 173 M CA -0.730 54.654 55.300 0.141 0.000 1.103 173 M CB 1.803 34.516 32.600 0.188 0.000 1.577 173 M HN 0.250 nan 8.290 nan 0.000 0.459 174 I N 2.876 123.526 120.570 0.133 0.000 2.331 174 I HA 0.182 4.756 4.170 0.673 0.000 0.292 174 I C 0.298 176.513 176.117 0.165 0.000 0.998 174 I CA -0.693 60.699 61.300 0.154 0.000 1.267 174 I CB 0.705 38.801 38.000 0.160 0.000 1.386 174 I HN 0.621 nan 8.210 nan 0.000 0.476 175 D N 4.679 125.182 120.400 0.172 0.000 2.451 175 D HA 0.070 5.113 4.640 0.673 0.000 0.259 175 D C 0.756 177.121 176.300 0.108 0.000 1.201 175 D CA -0.423 53.642 54.000 0.108 0.000 1.028 175 D CB 0.566 41.425 40.800 0.098 0.000 1.095 175 D HN 0.366 nan 8.370 nan 0.000 0.539 176 Q N -1.068 118.686 119.800 -0.077 0.000 2.234 176 Q HA -0.197 4.547 4.340 0.673 0.000 0.206 176 Q C 1.287 177.287 176.000 -0.000 0.000 0.980 176 Q CA 1.853 57.495 55.803 -0.268 0.000 0.869 176 Q CB -0.167 28.312 28.738 -0.431 0.000 0.912 176 Q HN 0.521 nan 8.270 nan 0.000 0.436 177 Q N -1.513 118.335 119.800 0.080 0.000 2.280 177 Q HA 0.337 5.081 4.340 0.673 0.000 0.201 177 Q C 0.777 176.917 176.000 0.233 0.000 0.890 177 Q CA 0.634 56.532 55.803 0.157 0.000 0.947 177 Q CB 0.605 29.451 28.738 0.180 0.000 1.081 177 Q HN 0.468 nan 8.270 nan 0.000 0.502 178 G N -0.935 107.981 108.800 0.194 0.000 2.179 178 G HA2 -0.330 4.033 3.960 0.673 0.000 0.260 178 G HA3 -0.330 4.033 3.960 0.673 0.000 0.260 178 G C -0.203 174.903 174.900 0.344 0.000 0.977 178 G CA -0.014 45.176 45.100 0.149 0.000 0.641 178 G HN 0.300 nan 8.290 nan 0.000 0.533 179 Y N 0.077 120.562 120.300 0.308 0.000 2.295 179 Y HA 0.594 5.495 4.550 0.585 0.000 0.331 179 Y C 1.155 177.187 175.900 0.221 0.000 1.311 179 Y CA -0.283 57.999 58.100 0.305 0.000 1.430 179 Y CB 0.504 39.115 38.460 0.252 0.000 1.339 179 Y HN 0.425 nan 8.280 nan 0.000 0.552 180 I N -0.861 119.884 120.570 0.291 0.000 2.750 180 I HA 0.582 5.156 4.170 0.673 0.000 0.308 180 I C -1.276 174.983 176.117 0.236 0.000 1.016 180 I CA -1.144 60.259 61.300 0.170 0.000 1.098 180 I CB 1.568 39.568 38.000 0.001 0.000 1.279 180 I HN 0.191 nan 8.210 nan 0.000 0.454 181 K N 4.265 124.778 120.400 0.188 0.000 2.323 181 K HA 0.507 5.231 4.320 0.673 0.000 0.259 181 K C -1.278 175.436 176.600 0.189 0.000 0.947 181 K CA -0.763 55.649 56.287 0.210 0.000 0.819 181 K CB 2.271 34.883 32.500 0.186 0.000 1.109 181 K HN 0.554 nan 8.250 nan 0.000 0.429 182 V N 3.608 123.648 119.914 0.210 0.000 2.368 182 V HA 0.193 4.717 4.120 0.673 0.000 0.266 182 V C 0.740 177.045 176.094 0.351 0.000 1.045 182 V CA -0.307 62.105 62.300 0.186 0.000 0.899 182 V CB 0.489 32.331 31.823 0.032 0.000 1.006 182 V HN 0.938 nan 8.190 nan 0.000 0.470 183 T N 0.584 115.356 114.554 0.364 0.000 2.841 183 T HA 0.569 5.323 4.350 0.673 0.000 0.276 183 T C -0.223 174.771 174.700 0.491 0.000 1.003 183 T CA -0.568 61.782 62.100 0.416 0.000 0.995 183 T CB 1.502 70.532 68.868 0.271 0.000 1.260 183 T HN 0.543 nan 8.240 nan 0.000 0.581 184 D N -0.268 120.370 120.400 0.397 0.000 3.620 184 D HA -0.161 4.883 4.640 0.673 0.000 0.237 184 D C -0.855 175.659 176.300 0.356 0.000 1.111 184 D CA 0.176 54.347 54.000 0.285 0.000 1.070 184 D CB -1.207 39.659 40.800 0.110 0.000 0.891 184 D HN 0.522 nan 8.370 nan 0.000 0.412 185 F N 0.812 120.850 119.950 0.145 0.000 2.701 185 F HA 0.347 5.262 4.527 0.648 0.000 0.295 185 F C 2.203 178.018 175.800 0.025 0.000 1.165 185 F CA 0.285 58.375 58.000 0.150 0.000 1.399 185 F CB 0.296 39.430 39.000 0.225 0.000 0.996 185 F HN 0.377 nan 8.300 nan 0.000 0.513 186 G N -0.597 108.199 108.800 -0.007 0.000 2.470 186 G HA2 -0.249 4.115 3.960 0.673 0.000 0.220 186 G HA3 -0.249 4.115 3.960 0.673 0.000 0.220 186 G C 1.090 175.788 174.900 -0.338 0.000 1.121 186 G CA 0.703 45.703 45.100 -0.166 0.000 0.766 186 G HN 0.296 nan 8.290 nan 0.000 0.553 187 F N 0.810 120.679 119.950 -0.135 0.000 2.661 187 F HA 0.594 5.525 4.527 0.672 0.000 0.306 187 F C 1.289 176.939 175.800 -0.250 0.000 1.094 187 F CA -1.393 56.412 58.000 -0.325 0.000 1.254 187 F CB -0.053 38.758 39.000 -0.314 0.000 1.040 187 F HN 0.137 nan 8.300 nan 0.000 0.562 188 A N 1.306 124.127 122.820 0.002 0.000 2.425 188 A HA 0.516 5.240 4.320 0.673 0.000 0.249 188 A C 0.202 177.871 177.584 0.141 0.000 1.084 188 A CA -0.087 51.972 52.037 0.037 0.000 0.781 188 A CB 0.430 19.494 19.000 0.107 0.000 1.019 188 A HN 0.287 nan 8.150 nan 0.000 0.490 189 K N 1.083 121.550 120.400 0.112 0.000 2.542 189 K HA 0.415 5.138 4.320 0.673 0.000 0.259 189 K C -0.947 175.694 176.600 0.069 0.000 0.932 189 K CA -0.623 55.745 56.287 0.134 0.000 0.820 189 K CB 1.659 34.216 32.500 0.095 0.000 1.345 189 K HN 0.759 nan 8.250 nan 0.000 0.432 190 R N 3.195 123.745 120.500 0.084 0.000 2.198 190 R HA 0.436 5.180 4.340 0.673 0.000 0.339 190 R C -1.596 174.683 176.300 -0.036 0.000 1.020 190 R CA -0.453 55.600 56.100 -0.079 0.000 0.864 190 R CB 1.219 31.304 30.300 -0.358 0.000 1.105 190 R HN 0.342 nan 8.270 nan 0.000 0.463 191 V N 5.033 124.896 119.914 -0.086 0.000 2.777 191 V HA 0.270 4.793 4.120 0.673 0.000 0.306 191 V C -0.382 175.643 176.094 -0.114 0.000 1.112 191 V CA -0.581 61.672 62.300 -0.078 0.000 0.917 191 V CB 2.158 33.924 31.823 -0.095 0.000 1.018 191 V HN 0.909 nan 8.190 nan 0.000 0.426 192 K N 3.431 123.778 120.400 -0.087 0.000 2.242 192 K HA 0.318 5.042 4.320 0.673 0.000 0.200 192 K C 1.125 177.663 176.600 -0.103 0.000 1.050 192 K CA 0.912 57.145 56.287 -0.091 0.000 0.981 192 K CB 0.468 32.931 32.500 -0.061 0.000 0.795 192 K HN 0.827 nan 8.250 nan 0.000 0.477 193 G N 1.483 110.219 108.800 -0.105 0.000 2.714 193 G HA2 0.113 4.477 3.960 0.673 0.000 0.197 193 G HA3 0.113 4.477 3.960 0.673 0.000 0.197 193 G C -0.475 174.271 174.900 -0.257 0.000 1.449 193 G CA -0.425 44.593 45.100 -0.137 0.000 1.065 193 G HN 0.194 nan 8.290 nan 0.000 0.575 194 R N -1.641 118.632 120.500 -0.378 0.000 2.549 194 R HA 0.653 5.397 4.340 0.673 0.000 0.267 194 R C -0.836 174.842 176.300 -1.037 0.000 1.045 194 R CA -0.311 55.394 56.100 -0.657 0.000 1.115 194 R CB 1.252 31.155 30.300 -0.662 0.000 1.121 194 R HN 0.428 nan 8.270 nan 0.000 0.543 195 T N -0.245 113.560 114.554 -1.249 0.000 2.887 195 T HA 0.563 5.317 4.350 0.673 0.000 0.292 195 T C -1.344 172.543 174.700 -1.356 0.000 1.087 195 T CA -0.725 60.685 62.100 -1.150 0.000 1.009 195 T CB 0.988 69.496 68.868 -0.599 0.000 1.203 195 T HN 0.589 nan 8.240 nan 0.000 0.518 199 C N 1.635 120.775 119.300 -0.267 0.000 3.311 199 C HA 1.087 5.951 4.460 0.673 0.000 0.325 199 C C 0.391 175.066 174.990 -0.525 0.000 1.352 199 C CA 0.021 58.685 59.018 -0.589 0.000 1.308 199 C CB 1.122 28.172 27.740 -1.150 0.000 1.619 199 C HN 2.382 nan 8.230 nan 0.000 0.469 200 G N 0.744 109.224 108.800 -0.533 0.000 2.270 200 G HA2 0.458 4.822 3.960 0.673 0.000 0.268 200 G HA3 0.458 4.822 3.960 0.673 0.000 0.268 200 G C -0.989 173.946 174.900 0.058 0.000 1.312 200 G CA -0.002 45.013 45.100 -0.142 0.000 1.050 200 G HN 1.390 nan 8.290 nan 0.000 0.474 201 T N 2.416 117.055 114.554 0.141 0.000 2.824 201 T HA 0.596 5.350 4.350 0.673 0.000 0.282 201 T C -1.564 173.303 174.700 0.278 0.000 0.993 201 T CA -0.728 61.497 62.100 0.207 0.000 0.967 201 T CB 2.438 71.425 68.868 0.198 0.000 0.960 201 T HN 0.262 nan 8.240 nan 0.000 0.441 202 P HA -0.181 nan 4.420 nan 0.000 0.217 202 P C 1.209 178.698 177.300 0.315 0.000 1.162 202 P CA 1.281 64.588 63.100 0.345 0.000 0.901 202 P CB 0.247 32.051 31.700 0.174 0.000 0.793 203 E N -2.483 117.897 120.200 0.300 0.000 2.267 203 E HA -0.175 4.579 4.350 0.673 0.000 0.197 203 E C 1.265 177.970 176.600 0.174 0.000 0.998 203 E CA 1.123 57.675 56.400 0.253 0.000 0.830 203 E CB -0.661 29.187 29.700 0.246 0.000 0.751 203 E HN 0.473 nan 8.360 nan 0.000 0.491 204 Y N -0.592 119.874 120.300 0.276 0.000 2.467 204 Y HA 0.251 5.208 4.550 0.678 0.000 0.250 204 Y C 0.189 176.270 175.900 0.302 0.000 1.155 204 Y CA -0.327 57.962 58.100 0.315 0.000 1.249 204 Y CB 0.425 39.031 38.460 0.244 0.000 1.146 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.043 122.422 121.223 0.261 0.000 2.410 205 L HA 0.300 5.043 4.340 0.673 0.000 0.273 205 L C 0.754 177.474 176.870 -0.251 0.000 1.152 205 L CA -0.632 54.208 54.840 -0.000 0.000 0.855 205 L CB 0.446 42.462 42.059 -0.071 0.000 1.129 205 L HN 0.099 nan 8.230 nan 0.000 0.463 206 A N 5.894 128.388 122.820 -0.544 0.000 2.425 206 A HA 0.303 5.027 4.320 0.673 0.000 0.242 206 A C -1.503 175.559 177.584 -0.870 0.000 1.077 206 A CA -1.097 50.229 52.037 -1.185 0.000 0.781 206 A CB 0.011 18.535 19.000 -0.794 0.000 1.020 206 A HN 0.604 nan 8.150 nan 0.000 0.494 207 P HA -0.217 nan 4.420 nan 0.000 0.216 207 P C 1.274 178.331 177.300 -0.406 0.000 1.153 207 P CA 1.757 64.505 63.100 -0.587 0.000 0.858 207 P CB 0.032 31.421 31.700 -0.518 0.000 0.789 208 E N 0.035 120.007 120.200 -0.381 0.000 2.204 208 E HA -0.137 4.617 4.350 0.673 0.000 0.194 208 E C 1.986 178.439 176.600 -0.245 0.000 0.989 208 E CA 1.069 57.325 56.400 -0.240 0.000 0.824 208 E CB -1.136 28.467 29.700 -0.162 0.000 0.756 208 E HN 0.290 nan 8.360 nan 0.000 0.477 209 I N 1.019 121.338 120.570 -0.417 0.000 2.202 209 I HA -0.214 4.360 4.170 0.673 0.000 0.242 209 I C 2.690 178.619 176.117 -0.314 0.000 1.091 209 I CA 0.937 61.969 61.300 -0.448 0.000 1.368 209 I CB -0.265 37.353 38.000 -0.638 0.000 1.058 209 I HN -0.004 nan 8.210 nan 0.000 0.410 210 I N 0.656 121.007 120.570 -0.365 0.000 2.264 210 I HA -0.280 4.294 4.170 0.673 0.000 0.248 210 I C 1.971 177.936 176.117 -0.253 0.000 1.111 210 I CA 1.469 62.541 61.300 -0.380 0.000 1.382 210 I CB -0.140 37.618 38.000 -0.404 0.000 1.060 210 I HN 0.202 nan 8.210 nan 0.000 0.418 211 L N 0.136 121.240 121.223 -0.199 0.000 2.645 211 L HA 0.079 4.823 4.340 0.673 0.000 0.235 211 L C 0.759 177.589 176.870 -0.067 0.000 1.150 211 L CA -0.037 54.729 54.840 -0.124 0.000 0.911 211 L CB -0.354 41.637 42.059 -0.113 0.000 1.077 211 L HN 0.169 nan 8.230 nan 0.000 0.438 212 S N 0.035 115.702 115.700 -0.055 0.000 3.614 212 S HA -0.181 4.693 4.470 0.673 0.000 0.360 212 S C 0.325 174.983 174.600 0.096 0.000 1.023 212 S CA 0.899 59.118 58.200 0.030 0.000 1.114 212 S CB -1.277 61.934 63.200 0.019 0.000 0.907 212 S HN 0.493 nan 8.310 nan 0.000 0.470 213 K N 0.752 121.201 120.400 0.081 0.000 2.090 213 K HA 0.535 5.259 4.320 0.673 0.000 0.249 213 K C 1.071 177.752 176.600 0.135 0.000 0.995 213 K CA -0.224 56.128 56.287 0.108 0.000 0.914 213 K CB 0.595 33.114 32.500 0.032 0.000 1.057 213 K HN 0.264 nan 8.250 nan 0.000 0.462 214 G N 0.959 109.782 108.800 0.038 0.000 2.491 214 G HA2 0.232 4.596 3.960 0.673 0.000 0.238 214 G HA3 0.232 4.596 3.960 0.673 0.000 0.238 214 G C -0.822 173.907 174.900 -0.284 0.000 1.277 214 G CA 0.103 44.889 45.100 -0.522 0.000 0.851 214 G HN 0.619 nan 8.290 nan 0.000 0.573 215 Y N -0.043 119.977 120.300 -0.467 0.000 2.677 215 Y HA 0.742 5.695 4.550 0.671 0.000 0.334 215 Y C -0.396 175.317 175.900 -0.312 0.000 1.154 215 Y CA -1.490 56.427 58.100 -0.305 0.000 1.070 215 Y CB 1.386 39.702 38.460 -0.241 0.000 1.294 215 Y HN 0.697 nan 8.280 nan 0.000 0.475 216 N N -1.009 117.689 118.700 -0.003 0.000 3.387 216 N HA 0.320 5.464 4.740 0.673 0.000 0.322 216 N C -0.478 175.001 175.510 -0.051 0.000 1.588 216 N CA -1.033 51.950 53.050 -0.112 0.000 0.778 216 N CB 0.835 39.239 38.487 -0.139 0.000 1.883 216 N HN 0.637 nan 8.380 nan 0.000 0.628 217 K N -0.643 119.642 120.400 -0.192 0.000 2.442 217 K HA 0.049 4.772 4.320 0.673 0.000 0.198 217 K C 1.463 177.954 176.600 -0.181 0.000 1.044 217 K CA 1.095 57.156 56.287 -0.375 0.000 0.948 217 K CB -0.441 31.540 32.500 -0.866 0.000 0.762 217 K HN 0.557 nan 8.250 nan 0.000 0.472 218 A N 1.194 124.041 122.820 0.044 0.000 2.076 218 A HA -0.141 4.583 4.320 0.673 0.000 0.220 218 A C 2.289 180.007 177.584 0.224 0.000 1.160 218 A CA 1.638 53.829 52.037 0.257 0.000 0.653 218 A CB -0.788 18.341 19.000 0.216 0.000 0.801 218 A HN 0.239 nan 8.150 nan 0.000 0.455 219 V N -2.009 117.949 119.914 0.073 0.000 2.490 219 V HA -0.224 4.299 4.120 0.673 0.000 0.250 219 V C 1.706 177.868 176.094 0.114 0.000 1.061 219 V CA 2.389 64.712 62.300 0.039 0.000 1.064 219 V CB -0.831 30.894 31.823 -0.163 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.063 120.307 120.400 -0.050 0.000 2.144 220 D HA -0.134 4.910 4.640 0.673 0.000 0.199 220 D C 1.816 178.173 176.300 0.094 0.000 0.984 220 D CA 1.849 55.733 54.000 -0.192 0.000 0.834 220 D CB -0.333 39.953 40.800 -0.858 0.000 0.955 220 D HN 0.747 nan 8.370 nan 0.000 0.465 221 W N 0.390 121.905 121.300 0.358 0.000 2.436 221 W HA -0.053 5.011 4.660 0.672 0.000 0.284 221 W C 2.384 179.128 176.519 0.375 0.000 1.225 221 W CA -0.348 57.235 57.345 0.398 0.000 1.271 221 W CB -0.390 29.270 29.460 0.333 0.000 1.114 221 W HN 0.055 nan 8.180 nan 0.000 0.559 222 W N 1.615 123.145 121.300 0.383 0.000 2.354 222 W HA -0.236 4.827 4.660 0.671 0.000 0.315 222 W C 2.113 178.801 176.519 0.281 0.000 1.206 222 W CA 2.525 60.033 57.345 0.272 0.000 1.290 222 W CB -1.003 28.557 29.460 0.167 0.000 1.152 222 W HN -0.091 nan 8.180 nan 0.000 0.489 223 A N 1.224 124.404 122.820 0.601 0.000 1.917 223 A HA -0.278 4.446 4.320 0.673 0.000 0.219 223 A C 2.025 179.900 177.584 0.485 0.000 1.182 223 A CA 2.156 54.535 52.037 0.571 0.000 0.633 223 A CB -1.309 18.024 19.000 0.556 0.000 0.819 223 A HN 0.384 nan 8.150 nan 0.000 0.448 224 L N 0.056 121.567 121.223 0.479 0.000 2.079 224 L HA -0.074 4.670 4.340 0.673 0.000 0.210 224 L C 2.390 179.422 176.870 0.270 0.000 1.081 224 L CA 2.313 57.400 54.840 0.412 0.000 0.752 224 L CB -0.996 41.382 42.059 0.531 0.000 0.896 224 L HN 0.314 nan 8.230 nan 0.000 0.433 225 G N -1.351 107.543 108.800 0.156 0.000 2.418 225 G HA2 -0.180 4.183 3.960 0.673 0.000 0.217 225 G HA3 -0.180 4.183 3.960 0.673 0.000 0.217 225 G C 1.512 176.382 174.900 -0.051 0.000 1.158 225 G CA 0.999 46.087 45.100 -0.021 0.000 0.771 225 G HN 0.334 nan 8.290 nan 0.000 0.545 226 V N 0.781 120.632 119.914 -0.106 0.000 2.295 226 V HA -0.155 4.369 4.120 0.673 0.000 0.246 226 V C 2.681 178.801 176.094 0.044 0.000 1.049 226 V CA 1.694 63.884 62.300 -0.182 0.000 1.024 226 V CB -0.592 30.961 31.823 -0.450 0.000 0.648 226 V HN 0.348 nan 8.190 nan 0.000 0.447 227 L N -0.162 121.256 121.223 0.324 0.000 2.012 227 L HA -0.158 4.586 4.340 0.673 0.000 0.210 227 L C 2.201 179.223 176.870 0.252 0.000 1.073 227 L CA 1.959 57.051 54.840 0.420 0.000 0.748 227 L CB -0.425 41.881 42.059 0.411 0.000 0.891 227 L HN 0.212 nan 8.230 nan 0.000 0.431 228 I N -1.928 118.751 120.570 0.181 0.000 2.179 228 I HA -0.329 4.244 4.170 0.673 0.000 0.242 228 I C 2.367 178.491 176.117 0.013 0.000 1.088 228 I CA 1.503 62.850 61.300 0.078 0.000 1.357 228 I CB -0.512 37.451 38.000 -0.062 0.000 1.051 228 I HN 0.328 nan 8.210 nan 0.000 0.409 229 Y N 1.776 122.036 120.300 -0.066 0.000 2.081 229 Y HA -0.362 4.591 4.550 0.670 0.000 0.280 229 Y C 2.635 178.555 175.900 0.033 0.000 1.163 229 Y CA 2.312 60.431 58.100 0.033 0.000 1.135 229 Y CB -0.387 38.081 38.460 0.014 0.000 0.970 229 Y HN 0.178 nan 8.280 nan 0.000 0.498 230 E N -0.452 119.927 120.200 0.298 0.000 2.077 230 E HA -0.255 4.499 4.350 0.673 0.000 0.193 230 E C 2.220 178.818 176.600 -0.002 0.000 0.989 230 E CA 1.686 58.186 56.400 0.166 0.000 0.800 230 E CB -0.244 29.578 29.700 0.203 0.000 0.746 230 E HN 0.558 nan 8.360 nan 0.000 0.452 231 M N -0.080 119.534 119.600 0.023 0.000 2.108 231 M HA -0.169 4.714 4.480 0.673 0.000 0.261 231 M C 2.346 178.589 176.300 -0.096 0.000 1.066 231 M CA 1.678 56.935 55.300 -0.071 0.000 1.107 231 M CB -0.090 32.635 32.600 0.208 0.000 1.356 231 M HN 0.216 nan 8.290 nan 0.000 0.406 232 A N -0.592 122.201 122.820 -0.045 0.000 2.030 232 A HA 0.273 4.997 4.320 0.673 0.000 0.215 232 A C 2.194 179.869 177.584 0.153 0.000 1.164 232 A CA 1.199 53.218 52.037 -0.030 0.000 0.697 232 A CB -0.426 18.332 19.000 -0.403 0.000 0.827 232 A HN 0.452 nan 8.150 nan 0.000 0.457 233 A N -1.996 120.823 122.820 -0.001 0.000 1.997 233 A HA 0.421 5.144 4.320 0.673 0.000 0.212 233 A C 1.935 179.269 177.584 -0.418 0.000 1.178 233 A CA 1.370 53.221 52.037 -0.310 0.000 0.698 233 A CB -0.541 17.864 19.000 -0.991 0.000 0.842 233 A HN 1.746 nan 8.150 nan 0.000 0.458 234 G N -2.358 106.254 108.800 -0.314 0.000 2.175 234 G HA2 -0.253 4.110 3.960 0.673 0.000 0.244 234 G HA3 -0.253 4.110 3.960 0.673 0.000 0.244 234 G C 0.067 174.893 174.900 -0.123 0.000 0.982 234 G CA 0.714 45.676 45.100 -0.230 0.000 0.641 234 G HN 1.545 nan 8.290 nan 0.000 0.527 235 Y N -1.845 118.469 120.300 0.022 0.000 2.597 235 Y HA 0.816 5.772 4.550 0.675 0.000 0.340 235 Y C -2.876 173.139 175.900 0.192 0.000 1.097 235 Y CA -3.109 54.991 58.100 0.000 0.000 1.037 235 Y CB 0.631 39.012 38.460 -0.133 0.000 1.305 235 Y HN 0.070 nan 8.280 nan 0.000 0.463 236 P HA 0.232 nan 4.420 nan 0.000 0.276 236 P C -2.265 175.037 177.300 0.002 0.000 1.261 236 P CA -1.866 61.337 63.100 0.171 0.000 0.800 236 P CB 1.185 32.944 31.700 0.100 0.000 1.066 237 P HA 0.012 nan 4.420 nan 0.000 0.225 237 P C -0.366 176.271 177.300 -1.106 0.000 1.156 237 P CA 1.288 63.474 63.100 -1.523 0.000 0.787 237 P CB 0.063 30.478 31.700 -2.141 0.000 0.802 238 F N 1.275 121.124 119.950 -0.168 0.000 2.577 238 F HA 0.429 5.359 4.527 0.672 0.000 0.344 238 F C -0.054 175.760 175.800 0.024 0.000 1.145 238 F CA -1.382 56.548 58.000 -0.118 0.000 0.996 238 F CB 0.822 39.782 39.000 -0.066 0.000 1.248 238 F HN -0.212 nan 8.300 nan 0.000 0.447 239 F N 0.827 120.818 119.950 0.068 0.000 2.613 239 F HA 1.027 5.958 4.527 0.673 0.000 0.314 239 F C -0.778 175.026 175.800 0.007 0.000 1.075 239 F CA -1.489 56.535 58.000 0.039 0.000 0.945 239 F CB 1.496 40.517 39.000 0.036 0.000 1.310 239 F HN 0.618 nan 8.300 nan 0.000 0.467 240 A N 1.321 124.264 122.820 0.206 0.000 2.493 240 A HA 0.474 5.198 4.320 0.673 0.000 0.300 240 A C -0.595 177.063 177.584 0.123 0.000 1.152 240 A CA -0.490 51.604 52.037 0.094 0.000 0.643 240 A CB 0.503 19.488 19.000 -0.025 0.000 1.316 240 A HN 0.699 nan 8.150 nan 0.000 0.469 241 D N 0.133 120.572 120.400 0.065 0.000 2.289 241 D HA 0.078 5.122 4.640 0.673 0.000 0.207 241 D C -0.145 176.166 176.300 0.018 0.000 0.966 241 D CA 1.262 55.292 54.000 0.050 0.000 0.868 241 D CB 0.345 41.166 40.800 0.035 0.000 0.943 241 D HN 0.359 nan 8.370 nan 0.000 0.514 242 Q N -0.702 119.088 119.800 -0.015 0.000 2.394 242 Q HA 0.273 5.016 4.340 0.673 0.000 0.273 242 Q C -1.929 173.989 176.000 -0.136 0.000 1.089 242 Q CA -1.900 53.873 55.803 -0.050 0.000 0.812 242 Q CB 2.107 30.821 28.738 -0.041 0.000 1.353 242 Q HN -0.195 nan 8.270 nan 0.000 0.438 243 P HA -0.191 nan 4.420 nan 0.000 0.216 243 P C 1.422 178.228 177.300 -0.824 0.000 1.157 243 P CA 1.003 63.804 63.100 -0.499 0.000 0.880 243 P CB 0.190 31.708 31.700 -0.304 0.000 0.791 244 I N -0.221 120.125 120.570 -0.372 0.000 2.208 244 I HA -0.281 4.293 4.170 0.673 0.000 0.245 244 I C 1.933 177.950 176.117 -0.166 0.000 1.097 244 I CA 1.742 62.941 61.300 -0.168 0.000 1.363 244 I CB -1.038 36.957 38.000 -0.008 0.000 1.051 244 I HN -0.011 nan 8.210 nan 0.000 0.413 245 Q N 0.003 119.707 119.800 -0.160 0.000 2.119 245 Q HA -0.131 4.613 4.340 0.673 0.000 0.201 245 Q C 2.343 178.267 176.000 -0.127 0.000 0.972 245 Q CA 1.896 57.634 55.803 -0.108 0.000 0.847 245 Q CB -0.224 28.466 28.738 -0.080 0.000 0.903 245 Q HN 0.549 nan 8.270 nan 0.000 0.433 246 I N -0.152 120.291 120.570 -0.211 0.000 2.226 246 I HA -0.281 4.292 4.170 0.673 0.000 0.245 246 I C 1.732 177.790 176.117 -0.100 0.000 1.100 246 I CA 1.106 62.314 61.300 -0.155 0.000 1.374 246 I CB -0.269 37.625 38.000 -0.177 0.000 1.057 246 I HN 0.179 nan 8.210 nan 0.000 0.413 247 Y N 1.168 121.431 120.300 -0.063 0.000 2.224 247 Y HA -0.194 4.759 4.550 0.672 0.000 0.289 247 Y C 2.497 178.315 175.900 -0.136 0.000 1.146 247 Y CA 0.698 58.730 58.100 -0.113 0.000 1.182 247 Y CB -1.137 37.272 38.460 -0.085 0.000 0.983 247 Y HN 0.248 nan 8.280 nan 0.000 0.524 248 E N 0.377 120.599 120.200 0.036 0.000 2.085 248 E HA -0.212 4.541 4.350 0.673 0.000 0.194 248 E C 2.073 178.635 176.600 -0.064 0.000 0.994 248 E CA 1.499 57.888 56.400 -0.018 0.000 0.801 248 E CB -0.175 29.512 29.700 -0.022 0.000 0.743 248 E HN 0.460 nan 8.360 nan 0.000 0.453 249 K N 0.460 120.814 120.400 -0.076 0.000 2.026 249 K HA -0.130 4.594 4.320 0.673 0.000 0.208 249 K C 2.195 178.617 176.600 -0.296 0.000 1.048 249 K CA 1.137 57.376 56.287 -0.080 0.000 0.929 249 K CB -0.165 32.356 32.500 0.036 0.000 0.713 249 K HN 0.106 nan 8.250 nan 0.000 0.439 250 I N 1.026 121.272 120.570 -0.540 0.000 2.179 250 I HA -0.272 4.302 4.170 0.673 0.000 0.242 250 I C 2.377 178.232 176.117 -0.436 0.000 1.088 250 I CA 1.216 61.975 61.300 -0.902 0.000 1.357 250 I CB -0.423 37.237 38.000 -0.566 0.000 1.051 250 I HN 0.039 nan 8.210 nan 0.000 0.409 251 V N -1.503 118.257 119.914 -0.257 0.000 2.548 251 V HA -0.174 4.349 4.120 0.673 0.000 0.249 251 V C 2.597 178.628 176.094 -0.104 0.000 1.055 251 V CA 1.575 63.771 62.300 -0.173 0.000 1.065 251 V CB -1.125 30.619 31.823 -0.132 0.000 0.681 251 V HN 0.549 nan 8.190 nan 0.000 0.462 252 S N 1.768 117.415 115.700 -0.088 0.000 2.400 252 S HA -0.061 4.813 4.470 0.673 0.000 0.234 252 S C 1.923 176.519 174.600 -0.008 0.000 1.049 252 S CA 2.314 60.491 58.200 -0.038 0.000 1.039 252 S CB -1.174 62.010 63.200 -0.025 0.000 0.856 252 S HN 2.251 nan 8.310 nan 0.000 0.465 253 G N 0.244 109.053 108.800 0.016 0.000 2.131 253 G HA2 -0.135 4.229 3.960 0.673 0.000 0.201 253 G HA3 -0.135 4.229 3.960 0.673 0.000 0.201 253 G C -0.281 174.665 174.900 0.078 0.000 1.000 253 G CA 0.049 45.184 45.100 0.058 0.000 0.680 253 G HN 0.750 nan 8.290 nan 0.000 0.514 254 K N -0.758 119.702 120.400 0.099 0.000 2.464 254 K HA 0.770 5.494 4.320 0.673 0.000 0.253 254 K C -1.213 175.432 176.600 0.075 0.000 0.933 254 K CA -0.948 55.375 56.287 0.061 0.000 0.801 254 K CB 3.512 36.022 32.500 0.016 0.000 1.271 254 K HN 0.588 nan 8.250 nan 0.000 0.430 255 V N 2.584 122.439 119.914 -0.098 0.000 2.777 255 V HA 0.493 5.017 4.120 0.673 0.000 0.306 255 V C -1.673 174.096 176.094 -0.541 0.000 1.112 255 V CA -0.643 61.441 62.300 -0.361 0.000 0.917 255 V CB 1.749 33.279 31.823 -0.489 0.000 1.018 255 V HN 0.697 nan 8.190 nan 0.000 0.426 256 R N 5.418 125.620 120.500 -0.497 0.000 2.532 256 R HA 0.641 5.385 4.340 0.673 0.000 0.295 256 R C -1.525 174.489 176.300 -0.475 0.000 0.968 256 R CA -0.368 55.484 56.100 -0.414 0.000 0.916 256 R CB 1.817 32.001 30.300 -0.193 0.000 1.124 256 R HN 0.604 nan 8.270 nan 0.000 0.463 257 F N 1.762 121.652 119.950 -0.100 0.000 2.450 257 F HA 0.399 5.329 4.527 0.672 0.000 0.332 257 F C -1.665 173.814 175.800 -0.535 0.000 1.093 257 F CA -2.862 54.914 58.000 -0.373 0.000 1.003 257 F CB 0.691 39.542 39.000 -0.249 0.000 1.151 257 F HN 0.262 nan 8.300 nan 0.000 0.474 258 P HA 0.052 nan 4.420 nan 0.000 0.267 258 P C 0.554 177.599 177.300 -0.425 0.000 1.200 258 P CA 0.053 62.775 63.100 -0.629 0.000 0.772 258 P CB 0.663 31.716 31.700 -1.078 0.000 0.855 259 S N 1.326 116.944 115.700 -0.136 0.000 2.419 259 S HA -0.233 4.640 4.470 0.673 0.000 0.233 259 S C 1.522 176.142 174.600 0.033 0.000 1.016 259 S CA 1.407 59.594 58.200 -0.022 0.000 0.974 259 S CB -1.361 61.859 63.200 0.033 0.000 0.786 259 S HN 0.725 nan 8.310 nan 0.000 0.492 260 H N -0.876 118.214 119.070 0.035 0.000 2.555 260 H HA 0.323 5.282 4.556 0.672 0.000 0.269 260 H C -0.044 175.409 175.328 0.207 0.000 0.988 260 H CA -0.242 55.863 56.048 0.095 0.000 1.178 260 H CB -0.544 29.267 29.762 0.083 0.000 1.373 260 H HN 0.256 nan 8.280 nan 0.000 0.588 261 F N 3.187 122.922 119.950 -0.358 0.000 2.543 261 F HA 0.075 5.007 4.527 0.676 0.000 0.375 261 F C 1.029 176.731 175.800 -0.164 0.000 1.075 261 F CA -0.766 57.053 58.000 -0.302 0.000 1.225 261 F CB 0.245 39.009 39.000 -0.393 0.000 1.099 261 F HN 0.316 nan 8.300 nan 0.000 0.561 262 S N 1.802 117.505 115.700 0.004 0.000 2.576 262 S HA 0.040 4.914 4.470 0.673 0.000 0.272 262 S C 1.229 175.795 174.600 -0.056 0.000 1.352 262 S CA -0.211 57.991 58.200 0.003 0.000 1.021 262 S CB 0.789 64.022 63.200 0.056 0.000 0.887 262 S HN 0.566 nan 8.310 nan 0.000 0.542 263 S N 1.425 117.111 115.700 -0.024 0.000 2.370 263 S HA -0.122 4.752 4.470 0.673 0.000 0.226 263 S C 1.344 175.913 174.600 -0.052 0.000 1.033 263 S CA 1.456 59.629 58.200 -0.045 0.000 1.011 263 S CB -0.656 62.538 63.200 -0.011 0.000 0.852 263 S HN 0.816 nan 8.310 nan 0.000 0.457 264 D N 1.162 121.578 120.400 0.026 0.000 2.144 264 D HA -0.037 5.006 4.640 0.673 0.000 0.200 264 D C 1.897 178.173 176.300 -0.040 0.000 0.978 264 D CA 0.472 54.553 54.000 0.135 0.000 0.833 264 D CB -0.451 40.511 40.800 0.270 0.000 0.961 264 D HN 0.209 nan 8.370 nan 0.000 0.470 265 L N 1.505 122.546 121.223 -0.303 0.000 1.994 265 L HA -0.150 4.594 4.340 0.673 0.000 0.208 265 L C 1.863 178.284 176.870 -0.747 0.000 1.071 265 L CA 1.844 56.130 54.840 -0.923 0.000 0.745 265 L CB -0.484 40.983 42.059 -0.987 0.000 0.892 265 L HN -0.147 nan 8.230 nan 0.000 0.431 266 K N -0.613 119.422 120.400 -0.608 0.000 2.103 266 K HA -0.236 4.488 4.320 0.673 0.000 0.207 266 K C 1.874 178.140 176.600 -0.557 0.000 1.048 266 K CA 1.745 57.523 56.287 -0.848 0.000 0.930 266 K CB -0.328 31.708 32.500 -0.773 0.000 0.716 266 K HN 0.482 nan 8.250 nan 0.000 0.444 267 D N 0.759 120.977 120.400 -0.303 0.000 2.117 267 D HA -0.157 4.887 4.640 0.673 0.000 0.198 267 D C 1.838 177.994 176.300 -0.241 0.000 0.982 267 D CA 0.543 54.456 54.000 -0.144 0.000 0.828 267 D CB 0.057 40.892 40.800 0.057 0.000 0.967 267 D HN -0.005 nan 8.370 nan 0.000 0.464 268 L N 0.417 121.376 121.223 -0.440 0.000 2.012 268 L HA -0.113 4.630 4.340 0.673 0.000 0.210 268 L C 2.087 178.686 176.870 -0.452 0.000 1.073 268 L CA 1.663 56.078 54.840 -0.708 0.000 0.748 268 L CB -0.770 40.748 42.059 -0.902 0.000 0.891 268 L HN 0.215 nan 8.230 nan 0.000 0.431 269 L N -0.826 120.148 121.223 -0.414 0.000 2.079 269 L HA -0.220 4.524 4.340 0.673 0.000 0.210 269 L C 2.776 179.592 176.870 -0.090 0.000 1.081 269 L CA 1.413 56.130 54.840 -0.205 0.000 0.752 269 L CB -0.540 41.479 42.059 -0.066 0.000 0.896 269 L HN 0.274 nan 8.230 nan 0.000 0.433 270 R N 0.057 120.504 120.500 -0.088 0.000 2.120 270 R HA -0.145 4.599 4.340 0.673 0.000 0.234 270 R C 1.780 178.003 176.300 -0.128 0.000 1.123 270 R CA 1.665 57.754 56.100 -0.017 0.000 0.975 270 R CB -0.360 29.937 30.300 -0.005 0.000 0.866 270 R HN 0.477 nan 8.270 nan 0.000 0.446 271 N N -0.209 118.302 118.700 -0.315 0.000 2.446 271 N HA 0.024 5.168 4.740 0.673 0.000 0.179 271 N C 1.386 176.751 175.510 -0.242 0.000 1.054 271 N CA 0.392 53.143 53.050 -0.499 0.000 0.905 271 N CB 0.263 37.900 38.487 -1.417 0.000 0.973 271 N HN 0.103 nan 8.380 nan 0.000 0.448 272 L N -0.085 121.053 121.223 -0.140 0.000 2.145 272 L HA 0.116 4.860 4.340 0.673 0.000 0.201 272 L C 0.544 177.396 176.870 -0.031 0.000 1.075 272 L CA 0.566 55.422 54.840 0.027 0.000 0.773 272 L CB -0.083 42.000 42.059 0.040 0.000 0.936 272 L HN 0.109 nan 8.230 nan 0.000 0.451 273 L N 1.502 122.584 121.223 -0.235 0.000 2.727 273 L HA 0.113 4.857 4.340 0.673 0.000 0.237 273 L C -0.122 176.732 176.870 -0.028 0.000 1.370 273 L CA -0.195 54.288 54.840 -0.594 0.000 1.248 273 L CB -0.409 41.297 42.059 -0.589 0.000 1.556 273 L HN 0.179 nan 8.230 nan 0.000 0.420 274 Q N 0.020 119.993 119.800 0.289 0.000 2.348 274 Q HA 0.147 4.890 4.340 0.673 0.000 0.265 274 Q C 0.430 176.691 176.000 0.434 0.000 0.998 274 Q CA -0.099 55.889 55.803 0.308 0.000 0.831 274 Q CB 1.967 30.807 28.738 0.171 0.000 1.251 274 Q HN 0.131 nan 8.270 nan 0.000 0.456 275 V N 3.297 123.419 119.914 0.347 0.000 2.392 275 V HA -0.102 4.421 4.120 0.673 0.000 0.249 275 V C 0.278 176.429 176.094 0.094 0.000 1.059 275 V CA 2.053 64.448 62.300 0.159 0.000 1.051 275 V CB -0.071 31.801 31.823 0.081 0.000 0.658 275 V HN 0.912 nan 8.190 nan 0.000 0.455 276 D N -0.022 120.445 120.400 0.112 0.000 2.338 276 D HA 0.085 5.129 4.640 0.673 0.000 0.255 276 D C 1.074 177.434 176.300 0.100 0.000 1.237 276 D CA 0.185 54.234 54.000 0.083 0.000 0.883 276 D CB 1.080 41.926 40.800 0.076 0.000 1.087 276 D HN 0.349 nan 8.370 nan 0.000 0.485 277 L N 2.915 124.185 121.223 0.078 0.000 2.275 277 L HA -0.139 4.604 4.340 0.673 0.000 0.215 277 L C 2.467 179.390 176.870 0.087 0.000 1.119 277 L CA 1.254 56.147 54.840 0.088 0.000 0.790 277 L CB -0.339 41.754 42.059 0.057 0.000 0.919 277 L HN 0.492 nan 8.230 nan 0.000 0.443 278 T N -3.800 110.798 114.554 0.073 0.000 3.085 278 T HA -0.078 4.676 4.350 0.673 0.000 0.263 278 T C 1.561 176.314 174.700 0.088 0.000 1.127 278 T CA 0.709 62.850 62.100 0.068 0.000 1.103 278 T CB 0.034 68.933 68.868 0.052 0.000 0.921 278 T HN 0.289 nan 8.240 nan 0.000 0.510 279 K N -0.273 120.192 120.400 0.110 0.000 2.402 279 K HA 0.285 5.009 4.320 0.673 0.000 0.203 279 K C 0.831 177.546 176.600 0.191 0.000 1.077 279 K CA -0.444 55.926 56.287 0.137 0.000 1.051 279 K CB 0.668 33.232 32.500 0.106 0.000 0.907 279 K HN 0.153 nan 8.250 nan 0.000 0.554 280 R N 1.510 122.125 120.500 0.192 0.000 2.449 280 R HA 0.051 4.795 4.340 0.673 0.000 0.296 280 R C -0.686 175.801 176.300 0.311 0.000 1.047 280 R CA -0.282 55.962 56.100 0.241 0.000 1.018 280 R CB 0.208 30.669 30.300 0.269 0.000 0.962 280 R HN -0.191 nan 8.270 nan 0.000 0.428 281 F N 2.779 122.750 119.950 0.035 0.000 2.602 281 F HA 0.112 5.041 4.527 0.670 0.000 0.367 281 F C 1.755 177.415 175.800 -0.233 0.000 1.126 281 F CA 1.367 59.325 58.000 -0.070 0.000 1.321 281 F CB 0.844 39.810 39.000 -0.057 0.000 1.094 281 F HN 0.886 nan 8.300 nan 0.000 0.594 282 G N 2.768 111.347 108.800 -0.368 0.000 2.268 282 G HA2 -0.372 3.992 3.960 0.673 0.000 0.240 282 G HA3 -0.372 3.992 3.960 0.673 0.000 0.240 282 G C 1.045 175.800 174.900 -0.243 0.000 1.010 282 G CA 0.437 45.036 45.100 -0.834 0.000 0.618 282 G HN 0.623 nan 8.290 nan 0.000 0.516 283 N N 0.163 118.849 118.700 -0.024 0.000 2.236 283 N HA 0.374 5.518 4.740 0.673 0.000 0.196 283 N C 0.880 176.411 175.510 0.036 0.000 1.114 283 N CA 0.052 53.149 53.050 0.078 0.000 0.859 283 N CB 0.014 38.588 38.487 0.145 0.000 0.982 283 N HN 0.556 nan 8.380 nan 0.000 0.493 284 L N -0.267 120.949 121.223 -0.011 0.000 2.397 284 L HA 0.332 5.075 4.340 0.673 0.000 0.266 284 L C 1.762 178.609 176.870 -0.037 0.000 1.040 284 L CA -0.870 53.964 54.840 -0.010 0.000 0.800 284 L CB 0.494 42.546 42.059 -0.011 0.000 1.324 284 L HN -0.105 nan 8.230 nan 0.000 0.469 285 K N 0.709 121.092 120.400 -0.028 0.000 2.089 285 K HA -0.199 4.525 4.320 0.673 0.000 0.210 285 K C 1.254 177.821 176.600 -0.056 0.000 1.048 285 K CA 1.781 58.048 56.287 -0.032 0.000 0.926 285 K CB -0.097 32.389 32.500 -0.022 0.000 0.714 285 K HN 0.549 nan 8.250 nan 0.000 0.448 286 N N 0.292 118.940 118.700 -0.087 0.000 2.521 286 N HA -0.058 5.086 4.740 0.673 0.000 0.188 286 N C 1.021 176.441 175.510 -0.150 0.000 1.146 286 N CA 0.739 53.719 53.050 -0.118 0.000 0.893 286 N CB 0.236 38.633 38.487 -0.149 0.000 0.975 286 N HN 0.404 nan 8.380 nan 0.000 0.451 287 G N 0.891 109.603 108.800 -0.147 0.000 2.566 287 G HA2 -0.356 4.008 3.960 0.673 0.000 0.280 287 G HA3 -0.356 4.008 3.960 0.673 0.000 0.280 287 G C 0.844 175.579 174.900 -0.276 0.000 1.225 287 G CA 0.216 45.226 45.100 -0.150 0.000 0.966 287 G HN 0.197 nan 8.290 nan 0.000 0.560 288 V N 1.693 121.459 119.914 -0.246 0.000 2.913 288 V HA -0.073 4.451 4.120 0.673 0.000 0.260 288 V C 2.493 178.359 176.094 -0.380 0.000 1.098 288 V CA 2.602 64.675 62.300 -0.379 0.000 1.121 288 V CB -0.677 31.027 31.823 -0.199 0.000 0.714 288 V HN 0.620 nan 8.190 nan 0.000 0.487 289 N N 0.649 119.170 118.700 -0.299 0.000 2.223 289 N HA -0.158 4.986 4.740 0.673 0.000 0.185 289 N C 1.420 176.760 175.510 -0.283 0.000 1.016 289 N CA 1.673 54.558 53.050 -0.275 0.000 0.863 289 N CB -0.360 38.011 38.487 -0.195 0.000 0.983 289 N HN 0.538 nan 8.380 nan 0.000 0.429 290 D N 1.012 121.170 120.400 -0.403 0.000 2.158 290 D HA -0.114 4.929 4.640 0.673 0.000 0.197 290 D C 2.042 178.046 176.300 -0.493 0.000 0.995 290 D CA 0.720 54.334 54.000 -0.645 0.000 0.846 290 D CB -0.113 39.967 40.800 -1.200 0.000 0.941 290 D HN 0.357 nan 8.370 nan 0.000 0.456 291 I N 0.338 120.699 120.570 -0.349 0.000 2.235 291 I HA -0.160 4.414 4.170 0.673 0.000 0.241 291 I C 2.237 178.421 176.117 0.112 0.000 1.085 291 I CA 0.739 62.043 61.300 0.008 0.000 1.378 291 I CB -0.040 37.883 38.000 -0.129 0.000 1.076 291 I HN -0.144 nan 8.210 nan 0.000 0.415 292 K N 0.779 121.051 120.400 -0.213 0.000 2.147 292 K HA -0.119 4.604 4.320 0.673 0.000 0.205 292 K C 1.245 177.945 176.600 0.166 0.000 1.049 292 K CA 1.199 57.300 56.287 -0.309 0.000 0.936 292 K CB -0.123 31.860 32.500 -0.861 0.000 0.722 292 K HN 0.261 nan 8.250 nan 0.000 0.446 293 N N 0.062 118.828 118.700 0.109 0.000 2.270 293 N HA -0.067 5.077 4.740 0.673 0.000 0.198 293 N C -0.071 175.585 175.510 0.244 0.000 1.117 293 N CA 0.170 53.317 53.050 0.161 0.000 0.845 293 N CB 0.040 38.549 38.487 0.037 0.000 0.980 293 N HN 0.243 nan 8.380 nan 0.000 0.486 294 H N 1.977 121.228 119.070 0.302 0.000 2.790 294 H HA 0.056 5.016 4.556 0.674 0.000 0.358 294 H C 0.968 176.491 175.328 0.326 0.000 1.103 294 H CA 0.433 56.692 56.048 0.351 0.000 1.426 294 H CB 1.144 31.200 29.762 0.490 0.000 1.424 294 H HN -0.161 nan 8.280 nan 0.000 0.599 295 K N 3.166 123.480 120.400 -0.143 0.000 2.103 295 K HA -0.212 4.512 4.320 0.673 0.000 0.207 295 K C 2.006 178.741 176.600 0.224 0.000 1.048 295 K CA 1.021 57.323 56.287 0.025 0.000 0.930 295 K CB -0.424 32.011 32.500 -0.109 0.000 0.716 295 K HN 0.671 nan 8.250 nan 0.000 0.444 296 W N 0.705 122.160 121.300 0.258 0.000 2.350 296 W HA -0.156 4.904 4.660 0.666 0.000 0.289 296 W C 1.094 177.516 176.519 -0.162 0.000 1.215 296 W CA 1.164 58.497 57.345 -0.020 0.000 1.236 296 W CB -0.190 29.160 29.460 -0.183 0.000 1.130 296 W HN -0.074 nan 8.180 nan 0.000 0.541 297 F N 0.044 120.167 119.950 0.289 0.000 2.692 297 F HA 0.269 5.199 4.527 0.671 0.000 0.303 297 F C 2.080 177.905 175.800 0.041 0.000 1.114 297 F CA 0.382 58.447 58.000 0.108 0.000 1.361 297 F CB -1.094 38.157 39.000 0.417 0.000 1.063 297 F HN -0.074 nan 8.300 nan 0.000 0.550 298 A N 0.144 123.052 122.820 0.146 0.000 1.917 298 A HA -0.253 4.471 4.320 0.673 0.000 0.219 298 A C 2.352 179.946 177.584 0.017 0.000 1.182 298 A CA 2.482 54.572 52.037 0.089 0.000 0.633 298 A CB -1.221 17.803 19.000 0.040 0.000 0.819 298 A HN 0.394 nan 8.150 nan 0.000 0.448 299 T N -3.424 111.091 114.554 -0.064 0.000 3.088 299 T HA 0.073 4.827 4.350 0.673 0.000 0.259 299 T C 0.721 175.336 174.700 -0.142 0.000 1.122 299 T CA 0.901 62.940 62.100 -0.102 0.000 1.095 299 T CB -0.669 68.112 68.868 -0.145 0.000 0.930 299 T HN 0.227 nan 8.240 nan 0.000 0.508 300 T N 3.755 118.198 114.554 -0.186 0.000 2.799 300 T HA 0.170 4.924 4.350 0.673 0.000 0.296 300 T C -0.338 174.105 174.700 -0.428 0.000 0.947 300 T CA -0.251 61.606 62.100 -0.405 0.000 1.141 300 T CB 0.605 69.040 68.868 -0.721 0.000 0.891 300 T HN 0.245 nan 8.240 nan 0.000 0.533 301 D N 2.663 122.881 120.400 -0.303 0.000 2.441 301 D HA 0.136 5.180 4.640 0.673 0.000 0.221 301 D C 0.379 176.588 176.300 -0.152 0.000 1.156 301 D CA -0.827 53.084 54.000 -0.148 0.000 0.896 301 D CB 0.249 41.018 40.800 -0.051 0.000 1.028 301 D HN 0.591 nan 8.370 nan 0.000 0.509 302 W N 3.001 124.320 121.300 0.033 0.000 2.342 302 W HA -0.117 4.936 4.660 0.655 0.000 0.297 302 W C 2.070 178.631 176.519 0.069 0.000 1.213 302 W CA 0.180 57.549 57.345 0.039 0.000 1.251 302 W CB -0.326 29.137 29.460 0.006 0.000 1.136 302 W HN 0.434 nan 8.180 nan 0.000 0.526 303 I N 0.138 120.845 120.570 0.227 0.000 2.252 303 I HA -0.265 4.309 4.170 0.673 0.000 0.245 303 I C 2.602 178.811 176.117 0.154 0.000 1.102 303 I CA 1.446 62.834 61.300 0.146 0.000 1.385 303 I CB -0.968 37.075 38.000 0.071 0.000 1.064 303 I HN -0.033 nan 8.210 nan 0.000 0.414 304 A N 0.922 123.807 122.820 0.107 0.000 1.969 304 A HA -0.134 4.590 4.320 0.673 0.000 0.218 304 A C 2.266 179.937 177.584 0.145 0.000 1.169 304 A CA 1.234 53.327 52.037 0.094 0.000 0.635 304 A CB -0.530 18.503 19.000 0.055 0.000 0.810 304 A HN 0.284 nan 8.150 nan 0.000 0.445 305 I N -1.493 119.173 120.570 0.159 0.000 2.142 305 I HA -0.221 4.353 4.170 0.673 0.000 0.240 305 I C 2.389 178.722 176.117 0.360 0.000 1.078 305 I CA 1.602 63.048 61.300 0.243 0.000 1.343 305 I CB -1.604 36.449 38.000 0.089 0.000 1.046 305 I HN 0.580 nan 8.210 nan 0.000 0.405 306 Y N 2.098 122.523 120.300 0.209 0.000 2.165 306 Y HA -0.267 4.702 4.550 0.698 0.000 0.286 306 Y C 2.608 178.421 175.900 -0.144 0.000 1.155 306 Y CA 1.837 59.974 58.100 0.061 0.000 1.164 306 Y CB -0.281 38.153 38.460 -0.043 0.000 0.978 306 Y HN 0.267 nan 8.280 nan 0.000 0.513 307 Q N 0.200 119.992 119.800 -0.013 0.000 2.472 307 Q HA -0.031 4.713 4.340 0.673 0.000 0.208 307 Q C 0.098 175.958 176.000 -0.232 0.000 0.958 307 Q CA 0.688 56.407 55.803 -0.140 0.000 0.932 307 Q CB 0.060 28.801 28.738 0.005 0.000 1.007 307 Q HN 0.466 nan 8.270 nan 0.000 0.508 308 R N -0.456 119.912 120.500 -0.221 0.000 3.531 308 R HA -0.211 4.533 4.340 0.673 0.000 0.280 308 R C 0.393 176.589 176.300 -0.174 0.000 1.130 308 R CA 0.670 56.465 56.100 -0.508 0.000 0.757 308 R CB -1.334 28.437 30.300 -0.882 0.000 1.218 308 R HN 0.178 nan 8.270 nan 0.000 0.454 309 K N -0.014 120.406 120.400 0.034 0.000 2.354 309 K HA 0.134 4.858 4.320 0.673 0.000 0.194 309 K C 0.507 177.187 176.600 0.133 0.000 1.045 309 K CA 0.204 56.526 56.287 0.059 0.000 1.026 309 K CB 0.806 33.321 32.500 0.025 0.000 0.866 309 K HN -0.043 nan 8.250 nan 0.000 0.530 310 V N 2.718 122.783 119.914 0.252 0.000 2.740 310 V HA -0.024 4.500 4.120 0.673 0.000 0.303 310 V C 0.472 176.674 176.094 0.180 0.000 1.054 310 V CA -0.154 62.269 62.300 0.204 0.000 1.106 310 V CB 0.953 32.926 31.823 0.250 0.000 0.957 310 V HN 0.220 nan 8.190 nan 0.000 0.486 311 E N 2.994 123.189 120.200 -0.009 0.000 2.324 311 E HA 0.395 5.148 4.350 0.673 0.000 0.271 311 E C 0.130 176.509 176.600 -0.368 0.000 1.028 311 E CA -0.466 55.867 56.400 -0.112 0.000 0.890 311 E CB 0.875 30.495 29.700 -0.134 0.000 1.004 311 E HN 0.867 nan 8.360 nan 0.000 0.431 312 A N 5.727 128.273 122.820 -0.456 0.000 2.440 312 A HA 0.213 4.937 4.320 0.673 0.000 0.251 312 A C -1.695 175.388 177.584 -0.835 0.000 1.089 312 A CA -1.167 50.262 52.037 -1.014 0.000 0.779 312 A CB 0.189 18.820 19.000 -0.615 0.000 1.022 312 A HN 0.622 nan 8.150 nan 0.000 0.492 313 P HA 0.016 nan 4.420 nan 0.000 0.223 313 P C -0.208 176.749 177.300 -0.573 0.000 1.151 313 P CA 1.063 63.704 63.100 -0.765 0.000 0.787 313 P CB 0.078 31.212 31.700 -0.943 0.000 0.788 314 F N -0.094 119.404 119.950 -0.753 0.000 2.588 314 F HA 0.532 5.458 4.527 0.665 0.000 0.314 314 F C -1.738 173.879 175.800 -0.304 0.000 1.134 314 F CA -1.594 56.115 58.000 -0.486 0.000 0.961 314 F CB 1.286 39.984 39.000 -0.503 0.000 1.239 314 F HN -0.381 nan 8.300 nan 0.000 0.448 315 I N 6.877 126.825 120.570 -1.036 0.000 2.466 315 I HA 0.381 4.955 4.170 0.673 0.000 0.289 315 I C -2.446 172.994 176.117 -1.129 0.000 1.026 315 I CA -2.217 58.578 61.300 -0.841 0.000 1.078 315 I CB 2.390 40.185 38.000 -0.342 0.000 1.249 315 I HN 0.406 nan 8.210 nan 0.000 0.429 316 P HA 0.065 nan 4.420 nan 0.000 0.269 316 P C -1.152 175.600 177.300 -0.913 0.000 1.215 316 P CA -0.370 62.229 63.100 -0.835 0.000 0.780 316 P CB 0.400 31.729 31.700 -0.619 0.000 0.898 317 K N 2.446 122.422 120.400 -0.706 0.000 2.234 317 K HA 0.475 5.198 4.320 0.673 0.000 0.282 317 K C -0.353 175.810 176.600 -0.728 0.000 1.039 317 K CA 0.037 56.026 56.287 -0.497 0.000 0.928 317 K CB 0.039 32.422 32.500 -0.195 0.000 1.039 317 K HN 0.369 nan 8.250 nan 0.000 0.470 318 F N 0.362 120.318 119.950 0.009 0.000 2.620 318 F HA 0.422 5.348 4.527 0.665 0.000 0.320 318 F C 1.073 176.891 175.800 0.029 0.000 1.069 318 F CA -0.867 57.152 58.000 0.031 0.000 0.953 318 F CB 1.924 40.938 39.000 0.023 0.000 1.322 318 F HN 0.319 nan 8.300 nan 0.000 0.479 319 K N 0.310 120.854 120.400 0.240 0.000 2.517 319 K HA 0.509 5.232 4.320 0.673 0.000 0.210 319 K C 0.031 176.706 176.600 0.126 0.000 1.166 319 K CA -0.169 56.205 56.287 0.145 0.000 1.030 319 K CB 1.954 34.515 32.500 0.101 0.000 0.974 319 K HN 0.788 nan 8.250 nan 0.000 0.585 320 G N 1.293 110.182 108.800 0.148 0.000 2.576 320 G HA2 0.210 4.574 3.960 0.673 0.000 0.290 320 G HA3 0.210 4.574 3.960 0.673 0.000 0.290 320 G C -2.635 172.303 174.900 0.063 0.000 1.442 320 G CA -0.809 44.346 45.100 0.091 0.000 0.792 320 G HN -0.274 nan 8.290 nan 0.000 0.491 321 P HA 0.125 nan 4.420 nan 0.000 0.222 321 P C 1.122 178.369 177.300 -0.087 0.000 1.153 321 P CA 1.339 64.442 63.100 0.006 0.000 0.798 321 P CB 0.510 32.257 31.700 0.078 0.000 0.796 322 G N -0.055 108.606 108.800 -0.232 0.000 4.144 322 G HA2 0.063 4.427 3.960 0.673 0.000 0.297 322 G HA3 0.063 4.427 3.960 0.673 0.000 0.297 322 G C -0.484 174.382 174.900 -0.057 0.000 1.090 322 G CA -0.093 44.756 45.100 -0.419 0.000 0.870 322 G HN 0.076 nan 8.290 nan 0.000 0.532 323 D N 0.958 121.422 120.400 0.108 0.000 2.443 323 D HA 0.232 5.276 4.640 0.673 0.000 0.239 323 D C 1.374 177.853 176.300 0.298 0.000 1.136 323 D CA 0.578 54.693 54.000 0.191 0.000 0.879 323 D CB 1.247 42.194 40.800 0.244 0.000 1.195 323 D HN 0.124 nan 8.370 nan 0.000 0.443 324 T N -1.202 113.512 114.554 0.266 0.000 3.288 324 T HA 0.092 4.846 4.350 0.673 0.000 0.293 324 T C 1.285 176.211 174.700 0.377 0.000 1.008 324 T CA 0.161 62.485 62.100 0.373 0.000 0.929 324 T CB -0.498 68.489 68.868 0.199 0.000 1.152 324 T HN 0.238 nan 8.240 nan 0.000 0.517 325 S N 1.677 117.537 115.700 0.265 0.000 2.474 325 S HA -0.038 4.836 4.470 0.673 0.000 0.235 325 S C 1.487 176.179 174.600 0.153 0.000 0.997 325 S CA 0.214 58.520 58.200 0.176 0.000 0.949 325 S CB -0.576 62.690 63.200 0.110 0.000 0.766 325 S HN 0.495 nan 8.310 nan 0.000 0.517 326 N N 0.519 119.330 118.700 0.186 0.000 2.383 326 N HA 0.245 5.389 4.740 0.673 0.000 0.192 326 N C -0.928 174.486 175.510 -0.162 0.000 1.141 326 N CA 0.294 53.354 53.050 0.017 0.000 0.851 326 N CB 0.003 38.494 38.487 0.007 0.000 0.976 326 N HN 0.420 nan 8.380 nan 0.000 0.465 327 F N 0.642 120.673 119.950 0.134 0.000 2.492 327 F HA 0.282 5.208 4.527 0.666 0.000 0.327 327 F C 0.909 176.776 175.800 0.111 0.000 1.079 327 F CA -1.065 57.032 58.000 0.162 0.000 0.967 327 F CB 1.218 40.353 39.000 0.225 0.000 1.169 327 F HN -0.234 nan 8.300 nan 0.000 0.472 328 D N 1.074 121.632 120.400 0.263 0.000 2.360 328 D HA 0.079 5.122 4.640 0.673 0.000 0.242 328 D C -0.787 175.528 176.300 0.025 0.000 1.184 328 D CA 0.184 54.212 54.000 0.046 0.000 0.930 328 D CB 0.737 41.451 40.800 -0.143 0.000 1.161 328 D HN 0.381 nan 8.370 nan 0.000 0.447 329 D N 0.510 120.843 120.400 -0.112 0.000 2.198 329 D HA 0.249 5.293 4.640 0.673 0.000 0.245 329 D C -0.502 175.668 176.300 -0.218 0.000 1.079 329 D CA 0.007 53.981 54.000 -0.044 0.000 0.854 329 D CB 0.697 41.495 40.800 -0.003 0.000 1.148 329 D HN 0.221 nan 8.370 nan 0.000 0.456 330 Y N 0.068 120.401 120.300 0.055 0.000 2.485 330 Y HA 0.159 5.112 4.550 0.672 0.000 0.345 330 Y C 0.869 176.786 175.900 0.029 0.000 0.998 330 Y CA -0.990 57.134 58.100 0.040 0.000 1.059 330 Y CB 1.420 39.901 38.460 0.035 0.000 1.234 330 Y HN 0.233 nan 8.280 nan 0.000 0.461 331 E N 2.645 122.949 120.200 0.173 0.000 2.480 331 E HA -0.038 4.716 4.350 0.673 0.000 0.258 331 E C -0.780 175.880 176.600 0.100 0.000 0.984 331 E CA -0.174 56.289 56.400 0.105 0.000 0.930 331 E CB 0.536 30.283 29.700 0.080 0.000 0.936 331 E HN 0.464 nan 8.360 nan 0.000 0.466 332 E N 4.305 124.550 120.200 0.075 0.000 2.180 332 E HA 0.121 4.874 4.350 0.673 0.000 0.283 332 E C -0.580 176.046 176.600 0.042 0.000 1.061 332 E CA 0.170 56.604 56.400 0.057 0.000 0.861 332 E CB 0.913 30.643 29.700 0.051 0.000 1.056 332 E HN 0.476 nan 8.360 nan 0.000 0.407 333 E N 1.716 121.935 120.200 0.033 0.000 2.235 333 E HA 0.166 4.920 4.350 0.673 0.000 0.265 333 E C -0.061 176.553 176.600 0.023 0.000 0.940 333 E CA -0.844 55.571 56.400 0.025 0.000 0.819 333 E CB 1.470 31.181 29.700 0.019 0.000 1.206 333 E HN 0.426 nan 8.360 nan 0.000 0.409 334 E N 1.548 121.762 120.200 0.024 0.000 2.422 334 E HA 0.047 4.801 4.350 0.673 0.000 0.260 334 E C -0.453 176.164 176.600 0.028 0.000 1.108 334 E CA 0.019 56.435 56.400 0.028 0.000 0.943 334 E CB 0.517 30.233 29.700 0.027 0.000 0.961 334 E HN 0.369 nan 8.360 nan 0.000 0.443 335 I N 2.126 122.721 120.570 0.042 0.000 2.361 335 I HA 0.224 4.798 4.170 0.673 0.000 0.282 335 I C 0.414 176.567 176.117 0.060 0.000 1.075 335 I CA -0.428 60.906 61.300 0.056 0.000 1.205 335 I CB 0.464 38.523 38.000 0.098 0.000 1.406 335 I HN 0.398 nan 8.210 nan 0.000 0.481 336 R N 4.858 125.382 120.500 0.040 0.000 2.357 336 R HA 0.670 5.414 4.340 0.673 0.000 0.296 336 R C -0.751 175.575 176.300 0.044 0.000 1.052 336 R CA -0.340 55.783 56.100 0.038 0.000 0.988 336 R CB 1.301 31.616 30.300 0.024 0.000 1.025 336 R HN 0.368 nan 8.270 nan 0.000 0.469 340 N N 3.557 122.272 118.700 0.024 0.000 2.362 340 N HA 0.285 5.429 4.740 0.673 0.000 0.298 340 N C -0.879 174.646 175.510 0.025 0.000 1.048 340 N CA -0.286 52.778 53.050 0.023 0.000 0.858 340 N CB 2.339 40.838 38.487 0.019 0.000 1.218 340 N HN 0.309 nan 8.380 nan 0.000 0.488 341 E N 1.906 122.124 120.200 0.029 0.000 2.366 341 E HA -0.011 4.743 4.350 0.673 0.000 0.266 341 E C -0.645 175.974 176.600 0.031 0.000 1.015 341 E CA -0.032 56.388 56.400 0.033 0.000 0.906 341 E CB 0.458 30.181 29.700 0.040 0.000 0.979 341 E HN 0.145 nan 8.360 nan 0.000 0.443 342 K N 3.018 123.435 120.400 0.028 0.000 2.138 342 K HA 0.230 4.954 4.320 0.673 0.000 0.263 342 K C -0.074 176.568 176.600 0.071 0.000 0.965 342 K CA -0.634 55.674 56.287 0.035 0.000 0.868 342 K CB 1.353 33.862 32.500 0.015 0.000 1.083 342 K HN 0.759 nan 8.250 nan 0.000 0.443 343 C N 1.796 121.149 119.300 0.087 0.000 4.268 343 C HA -0.139 4.725 4.460 0.673 0.000 0.299 343 C C 1.948 177.047 174.990 0.183 0.000 1.429 343 C CA 0.643 59.750 59.018 0.149 0.000 2.018 343 C CB -2.425 25.494 27.740 0.298 0.000 1.277 343 C HN 1.079 nan 8.230 nan 0.000 0.767 344 G N 0.728 109.592 108.800 0.106 0.000 2.491 344 G HA2 -0.291 4.072 3.960 0.673 0.000 0.218 344 G HA3 -0.291 4.072 3.960 0.673 0.000 0.218 344 G C 1.560 176.506 174.900 0.077 0.000 1.180 344 G CA 1.296 46.456 45.100 0.100 0.000 0.774 344 G HN 0.691 nan 8.290 nan 0.000 0.562 345 K N 0.878 121.293 120.400 0.026 0.000 2.057 345 K HA -0.118 4.605 4.320 0.673 0.000 0.207 345 K C 2.359 178.912 176.600 -0.078 0.000 1.049 345 K CA 1.793 58.071 56.287 -0.015 0.000 0.931 345 K CB -0.259 32.224 32.500 -0.029 0.000 0.714 345 K HN 0.288 nan 8.250 nan 0.000 0.440 346 E N -0.426 119.678 120.200 -0.160 0.000 2.110 346 E HA -0.117 4.637 4.350 0.673 0.000 0.193 346 E C 1.018 177.261 176.600 -0.595 0.000 0.988 346 E CA 1.296 57.432 56.400 -0.440 0.000 0.804 346 E CB -0.100 29.199 29.700 -0.667 0.000 0.745 346 E HN 0.293 nan 8.360 nan 0.000 0.458 347 F N -0.522 119.427 119.950 -0.003 0.000 2.708 347 F HA 0.290 5.220 4.527 0.672 0.000 0.300 347 F C 1.839 177.684 175.800 0.074 0.000 1.118 347 F CA -0.280 57.736 58.000 0.027 0.000 1.307 347 F CB 0.140 39.110 39.000 -0.051 0.000 0.986 347 F HN -0.114 nan 8.300 nan 0.000 0.522 348 S N 1.277 117.058 115.700 0.135 0.000 2.372 348 S HA -0.293 4.581 4.470 0.673 0.000 0.227 348 S C 2.157 176.834 174.600 0.129 0.000 1.044 348 S CA 2.409 60.675 58.200 0.110 0.000 1.050 348 S CB -0.233 62.994 63.200 0.044 0.000 0.901 348 S HN 0.694 nan 8.310 nan 0.000 0.447 349 E N -0.899 119.369 120.200 0.114 0.000 2.482 349 E HA 0.035 4.789 4.350 0.673 0.000 0.196 349 E C 0.782 177.455 176.600 0.122 0.000 1.047 349 E CA -0.207 56.240 56.400 0.079 0.000 0.869 349 E CB -0.272 29.436 29.700 0.014 0.000 0.836 349 E HN 0.554 nan 8.360 nan 0.000 0.520 350 F N 0.000 120.000 119.950 0.084 0.000 2.286 350 F HA 0.000 4.930 4.527 0.672 0.000 0.279 350 F CA 0.000 58.052 58.000 0.086 0.000 1.383 350 F CB 0.000 39.080 39.000 0.133 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574