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 3fhi_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWET PSQNTAQLDQ FDRIKTLGTG SFGRVMLVKH DATA SEQUENCE KESGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VAGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLAGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFTEF 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 0.000 176.617 176.600 0.029 0.000 1.382 13 E CA 0.000 56.409 56.400 0.015 0.000 0.976 13 E CB 0.000 29.707 29.700 0.011 0.000 0.812 14 S N 0.574 116.290 115.700 0.028 0.000 2.461 14 S HA 0.344 4.807 4.470 -0.012 0.000 0.228 14 S C 2.351 176.991 174.600 0.067 0.000 1.005 14 S CA 1.586 59.813 58.200 0.044 0.000 0.942 14 S CB -0.231 62.987 63.200 0.030 0.000 0.776 14 S HN 0.577 nan 8.310 nan 0.000 0.514 15 V N 1.512 121.447 119.914 0.036 0.000 2.453 15 V HA -0.100 4.013 4.120 -0.012 0.000 0.247 15 V C 3.167 179.337 176.094 0.126 0.000 1.048 15 V CA 2.024 64.353 62.300 0.049 0.000 1.049 15 V CB -0.780 31.033 31.823 -0.017 0.000 0.672 15 V HN 0.714 nan 8.190 nan 0.000 0.457 16 K N 0.194 120.640 120.400 0.078 0.000 2.097 16 K HA -0.170 4.143 4.320 -0.012 0.000 0.205 16 K C 2.168 178.818 176.600 0.083 0.000 1.050 16 K CA 1.936 58.265 56.287 0.070 0.000 0.938 16 K CB -1.243 31.279 32.500 0.037 0.000 0.718 16 K HN 0.683 nan 8.250 nan 0.000 0.442 17 E N 0.066 120.320 120.200 0.089 0.000 2.077 17 E HA -0.085 4.258 4.350 -0.012 0.000 0.193 17 E C 1.855 178.520 176.600 0.109 0.000 0.989 17 E CA 1.386 57.836 56.400 0.083 0.000 0.800 17 E CB -0.795 28.952 29.700 0.077 0.000 0.746 17 E HN 0.727 nan 8.360 nan 0.000 0.452 18 F N 0.651 120.613 119.950 0.021 0.000 2.102 18 F HA -0.034 4.486 4.527 -0.012 0.000 0.298 18 F C 2.239 178.080 175.800 0.068 0.000 1.105 18 F CA 1.768 59.789 58.000 0.035 0.000 1.239 18 F CB -0.079 38.920 39.000 -0.002 0.000 0.991 18 F HN 0.150 nan 8.300 nan 0.000 0.474 19 L N -0.226 121.114 121.223 0.195 0.000 2.156 19 L HA -0.108 4.225 4.340 -0.012 0.000 0.208 19 L C 2.760 179.621 176.870 -0.015 0.000 1.095 19 L CA 0.905 55.804 54.840 0.099 0.000 0.770 19 L CB -1.045 41.106 42.059 0.155 0.000 0.914 19 L HN 0.261 nan 8.230 nan 0.000 0.439 20 A N 0.636 123.457 122.820 0.001 0.000 1.933 20 A HA -0.219 4.095 4.320 -0.012 0.000 0.218 20 A C 2.627 180.194 177.584 -0.029 0.000 1.175 20 A CA 2.200 54.232 52.037 -0.008 0.000 0.628 20 A CB -0.581 18.424 19.000 0.008 0.000 0.814 20 A HN 0.350 nan 8.150 nan 0.000 0.444 21 K N -0.544 119.816 120.400 -0.067 0.000 2.103 21 K HA 0.309 4.623 4.320 -0.012 0.000 0.204 21 K C 2.370 178.915 176.600 -0.092 0.000 1.052 21 K CA 1.637 57.877 56.287 -0.079 0.000 0.945 21 K CB -1.361 31.078 32.500 -0.102 0.000 0.722 21 K HN 0.862 nan 8.250 nan 0.000 0.443 22 A N 1.277 123.989 122.820 -0.181 0.000 1.940 22 A HA -0.193 4.121 4.320 -0.012 0.000 0.219 22 A C 2.325 179.936 177.584 0.045 0.000 1.176 22 A CA 1.933 53.928 52.037 -0.071 0.000 0.631 22 A CB -0.279 18.684 19.000 -0.062 0.000 0.814 22 A HN 0.461 nan 8.150 nan 0.000 0.446 23 K N -0.484 119.920 120.400 0.005 0.000 2.025 23 K HA -0.168 4.145 4.320 -0.012 0.000 0.207 23 K C 2.114 178.782 176.600 0.113 0.000 1.049 23 K CA 1.551 57.870 56.287 0.054 0.000 0.933 23 K CB -0.231 32.273 32.500 0.008 0.000 0.714 23 K HN 0.711 nan 8.250 nan 0.000 0.438 24 E N 0.821 121.057 120.200 0.060 0.000 2.023 24 E HA -0.231 4.112 4.350 -0.012 0.000 0.196 24 E C 1.461 178.106 176.600 0.074 0.000 1.003 24 E CA 1.805 58.237 56.400 0.054 0.000 0.809 24 E CB 0.014 29.730 29.700 0.026 0.000 0.755 24 E HN 0.210 nan 8.360 nan 0.000 0.449 25 D N -0.050 120.398 120.400 0.080 0.000 2.116 25 D HA -0.201 4.432 4.640 -0.012 0.000 0.193 25 D C 1.699 178.088 176.300 0.147 0.000 0.998 25 D CA 1.181 55.240 54.000 0.098 0.000 0.836 25 D CB -0.589 40.271 40.800 0.101 0.000 0.951 25 D HN 0.243 nan 8.370 nan 0.000 0.449 26 F N 1.228 121.220 119.950 0.070 0.000 2.075 26 F HA -0.118 4.402 4.527 -0.012 0.000 0.297 26 F C 2.175 178.059 175.800 0.140 0.000 1.113 26 F CA 1.160 59.223 58.000 0.104 0.000 1.218 26 F CB -0.461 38.570 39.000 0.052 0.000 0.984 26 F HN -0.105 nan 8.300 nan 0.000 0.472 27 L N 0.607 121.820 121.223 -0.016 0.000 2.042 27 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 27 L C 2.918 179.766 176.870 -0.037 0.000 1.076 27 L CA 1.964 56.754 54.840 -0.084 0.000 0.749 27 L CB -1.429 40.658 42.059 0.047 0.000 0.893 27 L HN 0.275 nan 8.230 nan 0.000 0.432 28 K N 0.809 121.204 120.400 -0.007 0.000 2.032 28 K HA -0.223 4.090 4.320 -0.012 0.000 0.209 28 K C 2.071 178.651 176.600 -0.035 0.000 1.048 28 K CA 1.902 58.185 56.287 -0.006 0.000 0.927 28 K CB -0.733 31.771 32.500 0.007 0.000 0.712 28 K HN 0.333 nan 8.250 nan 0.000 0.441 29 K N -1.172 119.199 120.400 -0.049 0.000 2.148 29 K HA -0.087 4.226 4.320 -0.012 0.000 0.204 29 K C 2.085 178.606 176.600 -0.132 0.000 1.050 29 K CA 1.194 57.439 56.287 -0.071 0.000 0.942 29 K CB -0.138 32.347 32.500 -0.024 0.000 0.724 29 K HN 0.703 nan 8.250 nan 0.000 0.446 30 W N 1.943 122.998 121.300 -0.409 0.000 2.407 30 W HA -0.221 4.433 4.660 -0.011 0.000 0.305 30 W C 1.947 178.330 176.519 -0.227 0.000 1.196 30 W CA 2.243 59.326 57.345 -0.437 0.000 1.311 30 W CB -0.278 28.715 29.460 -0.780 0.000 1.135 30 W HN 0.144 nan 8.180 nan 0.000 0.514 31 E N 0.448 120.636 120.200 -0.020 0.000 2.153 31 E HA -0.133 4.210 4.350 -0.012 0.000 0.194 31 E C 0.773 177.286 176.600 -0.146 0.000 0.988 31 E CA 1.723 58.102 56.400 -0.035 0.000 0.811 31 E CB -0.940 28.799 29.700 0.065 0.000 0.746 31 E HN 0.176 nan 8.360 nan 0.000 0.466 32 T N 2.288 116.755 114.554 -0.144 0.000 3.327 32 T HA 0.429 4.773 4.350 -0.012 0.000 0.373 32 T C -2.733 171.880 174.700 -0.145 0.000 1.589 32 T CA -1.072 60.953 62.100 -0.125 0.000 1.497 32 T CB 1.449 70.275 68.868 -0.070 0.000 1.032 32 T HN 0.144 nan 8.240 nan 0.000 0.640 33 P HA 0.268 nan 4.420 nan 0.000 0.274 33 P C 0.045 177.266 177.300 -0.132 0.000 1.231 33 P CA -0.492 62.488 63.100 -0.199 0.000 0.790 33 P CB 0.500 32.031 31.700 -0.282 0.000 0.951 34 S N 0.110 115.744 115.700 -0.110 0.000 2.549 34 S HA 0.555 5.018 4.470 -0.012 0.000 0.279 34 S C -0.087 174.462 174.600 -0.086 0.000 1.321 34 S CA -0.416 57.739 58.200 -0.074 0.000 1.054 34 S CB -0.100 63.066 63.200 -0.057 0.000 0.899 34 S HN 0.742 nan 8.310 nan 0.000 0.497 35 Q N 1.207 120.981 119.800 -0.042 0.000 2.309 35 Q HA 0.616 4.949 4.340 -0.012 0.000 0.273 35 Q C -0.099 175.931 176.000 0.050 0.000 1.040 35 Q CA -0.536 55.251 55.803 -0.026 0.000 0.834 35 Q CB 0.803 29.518 28.738 -0.039 0.000 1.345 35 Q HN 1.248 nan 8.270 nan 0.000 0.414 36 N N 0.456 119.226 118.700 0.116 0.000 2.708 36 N HA -0.175 4.558 4.740 -0.012 0.000 0.255 36 N C 0.454 176.053 175.510 0.149 0.000 1.046 36 N CA 1.827 54.983 53.050 0.176 0.000 0.715 36 N CB -1.048 37.519 38.487 0.133 0.000 0.895 36 N HN 1.291 nan 8.380 nan 0.000 0.545 37 T N -2.801 111.876 114.554 0.205 0.000 3.086 37 T HA 0.684 5.027 4.350 -0.012 0.000 0.250 37 T C 0.686 175.506 174.700 0.200 0.000 1.074 37 T CA 0.485 62.711 62.100 0.210 0.000 0.988 37 T CB 0.490 69.510 68.868 0.254 0.000 0.988 37 T HN 0.674 nan 8.240 nan 0.000 0.530 38 A N -0.454 122.434 122.820 0.112 0.000 2.506 38 A HA 0.923 5.236 4.320 -0.012 0.000 0.305 38 A C -1.260 175.975 177.584 -0.582 0.000 1.166 38 A CA -0.366 51.549 52.037 -0.203 0.000 0.638 38 A CB 0.375 19.226 19.000 -0.248 0.000 1.336 38 A HN 0.865 nan 8.150 nan 0.000 0.493 39 Q N -1.559 117.673 119.800 -0.947 0.000 2.575 39 Q HA 0.660 4.993 4.340 -0.012 0.000 0.290 39 Q C 0.036 175.474 176.000 -0.936 0.000 0.963 39 Q CA 0.070 55.189 55.803 -1.139 0.000 0.783 39 Q CB 0.695 29.150 28.738 -0.471 0.000 1.467 39 Q HN 2.017 nan 8.270 nan 0.000 0.402 40 L N 1.078 121.921 121.223 -0.632 0.000 2.017 40 L HA 0.049 4.382 4.340 -0.012 0.000 0.208 40 L C 2.303 179.142 176.870 -0.052 0.000 1.073 40 L CA 3.883 58.609 54.840 -0.191 0.000 0.745 40 L CB -0.555 41.423 42.059 -0.135 0.000 0.894 40 L HN 1.131 nan 8.230 nan 0.000 0.432 41 D N -1.737 118.575 120.400 -0.148 0.000 2.403 41 D HA -0.187 4.446 4.640 -0.012 0.000 0.227 41 D C 1.777 177.934 176.300 -0.238 0.000 0.995 41 D CA 1.132 55.047 54.000 -0.141 0.000 0.928 41 D CB -0.530 40.190 40.800 -0.133 0.000 0.887 41 D HN 0.717 nan 8.370 nan 0.000 0.529 42 Q N -1.621 117.944 119.800 -0.391 0.000 2.444 42 Q HA 0.245 4.578 4.340 -0.012 0.000 0.206 42 Q C -0.658 174.774 176.000 -0.947 0.000 0.948 42 Q CA 0.096 55.464 55.803 -0.725 0.000 0.946 42 Q CB 0.355 28.570 28.738 -0.872 0.000 1.027 42 Q HN 0.630 nan 8.270 nan 0.000 0.513 43 F N -0.246 119.607 119.950 -0.162 0.000 2.556 43 F HA 0.394 4.915 4.527 -0.010 0.000 0.314 43 F C 0.161 175.925 175.800 -0.059 0.000 1.106 43 F CA -1.166 56.793 58.000 -0.067 0.000 0.911 43 F CB 1.340 40.347 39.000 0.012 0.000 1.190 43 F HN -0.184 nan 8.300 nan 0.000 0.448 44 D N 2.067 122.544 120.400 0.127 0.000 2.177 44 D HA 0.600 5.233 4.640 -0.012 0.000 0.247 44 D C -0.335 176.032 176.300 0.112 0.000 1.063 44 D CA -0.783 53.265 54.000 0.080 0.000 0.867 44 D CB 0.882 41.699 40.800 0.027 0.000 1.168 44 D HN 0.606 nan 8.370 nan 0.000 0.445 45 R N 1.774 122.325 120.500 0.085 0.000 2.265 45 R HA 0.380 4.713 4.340 -0.012 0.000 0.319 45 R C 0.486 176.817 176.300 0.051 0.000 1.006 45 R CA -0.636 55.506 56.100 0.070 0.000 0.880 45 R CB 1.414 31.753 30.300 0.064 0.000 1.077 45 R HN 0.514 nan 8.270 nan 0.000 0.454 46 I N 1.060 121.654 120.570 0.040 0.000 2.899 46 I HA 0.151 4.314 4.170 -0.012 0.000 0.257 46 I C 0.486 176.613 176.117 0.015 0.000 1.115 46 I CA 0.989 62.308 61.300 0.033 0.000 1.451 46 I CB -0.279 37.742 38.000 0.035 0.000 1.251 46 I HN 0.497 nan 8.210 nan 0.000 0.456 47 K N 0.148 120.543 120.400 -0.009 0.000 2.583 47 K HA 0.218 4.531 4.320 -0.012 0.000 0.260 47 K C -1.104 175.477 176.600 -0.033 0.000 0.931 47 K CA -0.279 56.005 56.287 -0.005 0.000 0.849 47 K CB 1.659 34.156 32.500 -0.006 0.000 1.347 47 K HN -0.109 nan 8.250 nan 0.000 0.425 48 T N 4.525 119.080 114.554 0.001 0.000 2.853 48 T HA 0.117 4.460 4.350 -0.012 0.000 0.298 48 T C 1.434 176.102 174.700 -0.053 0.000 0.978 48 T CA 0.161 62.236 62.100 -0.042 0.000 1.152 48 T CB 0.279 69.137 68.868 -0.017 0.000 0.914 48 T HN 0.434 nan 8.240 nan 0.000 0.539 49 L N 2.305 123.414 121.223 -0.191 0.000 2.298 49 L HA 0.352 4.685 4.340 -0.012 0.000 0.209 49 L C 1.373 178.146 176.870 -0.163 0.000 1.084 49 L CA 0.110 54.773 54.840 -0.295 0.000 0.816 49 L CB 0.044 41.750 42.059 -0.587 0.000 0.967 49 L HN 0.765 nan 8.230 nan 0.000 0.460 50 G N -0.704 107.848 108.800 -0.413 0.000 2.655 50 G HA2 0.451 4.404 3.960 -0.012 0.000 0.296 50 G HA3 0.451 4.404 3.960 -0.012 0.000 0.296 50 G C -1.003 173.527 174.900 -0.616 0.000 1.485 50 G CA -0.236 44.482 45.100 -0.636 0.000 0.869 50 G HN -0.100 nan 8.290 nan 0.000 0.540 51 T N -1.472 112.680 114.554 -0.670 0.000 2.949 51 T HA 0.938 5.282 4.350 -0.012 0.000 0.287 51 T C 0.430 175.052 174.700 -0.130 0.000 1.034 51 T CA -0.202 61.721 62.100 -0.294 0.000 1.018 51 T CB 2.228 70.988 68.868 -0.180 0.000 1.135 51 T HN 1.827 nan 8.240 nan 0.000 0.532 52 G N -0.604 108.149 108.800 -0.079 0.000 2.645 52 G HA2 0.468 4.421 3.960 -0.012 0.000 0.292 52 G HA3 0.468 4.421 3.960 -0.012 0.000 0.292 52 G C 0.402 175.232 174.900 -0.116 0.000 1.415 52 G CA -0.443 44.622 45.100 -0.057 0.000 0.785 52 G HN 0.578 nan 8.290 nan 0.000 0.483 53 S N -0.858 114.705 115.700 -0.228 0.000 2.440 53 S HA -0.012 4.451 4.470 -0.012 0.000 0.238 53 S C 1.346 175.537 174.600 -0.680 0.000 1.010 53 S CA 1.742 59.621 58.200 -0.534 0.000 0.972 53 S CB -0.262 62.426 63.200 -0.854 0.000 0.774 53 S HN 0.422 nan 8.310 nan 0.000 0.501 54 F N -0.293 119.661 119.950 0.006 0.000 2.531 54 F HA 0.424 4.944 4.527 -0.012 0.000 0.273 54 F C 1.399 177.178 175.800 -0.036 0.000 0.960 54 F CA -0.002 57.999 58.000 0.002 0.000 1.207 54 F CB -0.503 38.506 39.000 0.016 0.000 1.012 54 F HN 0.133 nan 8.300 nan 0.000 0.738 55 G N -0.081 108.796 108.800 0.129 0.000 2.685 55 G HA2 0.623 4.576 3.960 -0.012 0.000 0.298 55 G HA3 0.623 4.576 3.960 -0.012 0.000 0.298 55 G C -1.542 173.341 174.900 -0.028 0.000 1.277 55 G CA -0.805 44.310 45.100 0.025 0.000 0.986 55 G HN 0.025 nan 8.290 nan 0.000 0.487 56 R N -0.312 120.154 120.500 -0.057 0.000 2.561 56 R HA 0.599 4.932 4.340 -0.012 0.000 0.297 56 R C -1.687 174.567 176.300 -0.076 0.000 0.969 56 R CA -0.455 55.595 56.100 -0.083 0.000 0.879 56 R CB 2.101 32.357 30.300 -0.073 0.000 1.178 56 R HN 0.314 nan 8.270 nan 0.000 0.445 57 V N 6.186 126.041 119.914 -0.097 0.000 2.417 57 V HA 0.452 4.565 4.120 -0.012 0.000 0.291 57 V C -0.007 176.026 176.094 -0.102 0.000 1.024 57 V CA -0.533 61.725 62.300 -0.071 0.000 0.861 57 V CB 1.656 33.455 31.823 -0.040 0.000 0.985 57 V HN 0.790 nan 8.190 nan 0.000 0.436 58 M N 4.767 124.324 119.600 -0.071 0.000 2.456 58 M HA 0.490 4.963 4.480 -0.012 0.000 0.324 58 M C -0.841 175.398 176.300 -0.101 0.000 1.124 58 M CA -0.970 54.283 55.300 -0.079 0.000 0.959 58 M CB 2.206 34.788 32.600 -0.030 0.000 1.692 58 M HN 0.482 nan 8.290 nan 0.000 0.444 59 L N 4.780 125.900 121.223 -0.171 0.000 2.477 59 L HA 0.353 4.686 4.340 -0.012 0.000 0.272 59 L C -0.609 176.226 176.870 -0.059 0.000 1.157 59 L CA 0.058 54.752 54.840 -0.242 0.000 0.889 59 L CB 0.408 42.240 42.059 -0.379 0.000 1.158 59 L HN 0.522 nan 8.230 nan 0.000 0.473 60 V N 2.590 122.522 119.914 0.031 0.000 2.864 60 V HA 0.653 4.766 4.120 -0.012 0.000 0.314 60 V C -0.592 175.627 176.094 0.209 0.000 1.073 60 V CA -1.065 61.318 62.300 0.139 0.000 0.956 60 V CB 1.749 33.659 31.823 0.145 0.000 1.023 60 V HN 0.838 nan 8.190 nan 0.000 0.435 61 K N 1.812 122.306 120.400 0.157 0.000 2.307 61 K HA 0.419 4.732 4.320 -0.012 0.000 0.263 61 K C -0.721 175.975 176.600 0.160 0.000 0.973 61 K CA -0.716 55.560 56.287 -0.018 0.000 0.846 61 K CB 0.794 33.164 32.500 -0.216 0.000 1.100 61 K HN 1.063 nan 8.250 nan 0.000 0.438 62 H N 3.494 122.660 119.070 0.160 0.000 2.975 62 H HA 0.028 4.579 4.556 -0.008 0.000 0.303 62 H C 0.589 175.847 175.328 -0.116 0.000 1.023 62 H CA 0.903 56.961 56.048 0.017 0.000 1.473 62 H CB 0.864 30.720 29.762 0.156 0.000 1.498 62 H HN 0.647 nan 8.280 nan 0.000 0.549 63 K N 3.415 123.464 120.400 -0.584 0.000 2.009 63 K HA -0.218 4.095 4.320 -0.012 0.000 0.210 63 K C 2.416 178.807 176.600 -0.347 0.000 1.049 63 K CA 1.928 57.979 56.287 -0.394 0.000 0.929 63 K CB 0.001 32.274 32.500 -0.378 0.000 0.714 63 K HN 0.828 nan 8.250 nan 0.000 0.440 64 E N 0.713 120.608 120.200 -0.508 0.000 2.077 64 E HA -0.176 4.167 4.350 -0.012 0.000 0.193 64 E C 1.845 178.412 176.600 -0.056 0.000 0.989 64 E CA 1.877 58.139 56.400 -0.231 0.000 0.800 64 E CB -0.725 28.861 29.700 -0.189 0.000 0.746 64 E HN 0.491 nan 8.360 nan 0.000 0.452 65 S N -2.384 113.371 115.700 0.092 0.000 2.470 65 S HA 0.385 4.848 4.470 -0.012 0.000 0.222 65 S C 2.206 176.846 174.600 0.066 0.000 1.024 65 S CA 1.258 59.544 58.200 0.144 0.000 0.931 65 S CB 0.406 63.766 63.200 0.268 0.000 0.791 65 S HN 1.702 nan 8.310 nan 0.000 0.513 66 G N 1.668 110.482 108.800 0.023 0.000 2.179 66 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.260 66 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.260 66 G C -0.140 174.694 174.900 -0.109 0.000 0.977 66 G CA 0.100 45.166 45.100 -0.056 0.000 0.641 66 G HN 0.640 nan 8.290 nan 0.000 0.533 67 N N 0.389 119.084 118.700 -0.008 0.000 2.458 67 N HA 0.343 5.076 4.740 -0.012 0.000 0.258 67 N C -0.152 175.195 175.510 -0.270 0.000 1.219 67 N CA 0.015 53.001 53.050 -0.107 0.000 0.902 67 N CB 0.224 38.670 38.487 -0.067 0.000 1.076 67 N HN 0.468 nan 8.380 nan 0.000 0.455 68 H N 0.907 119.847 119.070 -0.216 0.000 2.467 68 H HA 0.339 4.888 4.556 -0.011 0.000 0.331 68 H C -0.912 174.180 175.328 -0.394 0.000 1.120 68 H CA 0.018 55.966 56.048 -0.166 0.000 1.270 68 H CB 0.663 30.383 29.762 -0.069 0.000 1.466 68 H HN 0.451 nan 8.280 nan 0.000 0.504 69 Y N -0.139 120.310 120.300 0.249 0.000 2.609 69 Y HA 0.577 5.119 4.550 -0.013 0.000 0.342 69 Y C -0.458 175.506 175.900 0.106 0.000 1.058 69 Y CA -1.361 56.872 58.100 0.222 0.000 1.055 69 Y CB 1.635 40.229 38.460 0.225 0.000 1.292 69 Y HN 0.677 nan 8.280 nan 0.000 0.476 70 A N 2.470 125.482 122.820 0.320 0.000 2.256 70 A HA 0.612 4.925 4.320 -0.012 0.000 0.317 70 A C -0.779 176.874 177.584 0.115 0.000 1.318 70 A CA -0.570 51.568 52.037 0.168 0.000 0.894 70 A CB 0.067 19.207 19.000 0.232 0.000 1.165 70 A HN 0.789 nan 8.150 nan 0.000 0.525 71 M N 3.646 123.268 119.600 0.036 0.000 2.088 71 M HA 0.335 4.808 4.480 -0.012 0.000 0.346 71 M C -0.181 176.119 176.300 0.001 0.000 1.111 71 M CA -0.319 54.976 55.300 -0.008 0.000 1.017 71 M CB 0.578 33.136 32.600 -0.070 0.000 1.568 71 M HN 0.635 nan 8.290 nan 0.000 0.445 72 K N 6.029 126.429 120.400 0.001 0.000 2.258 72 K HA 0.464 4.777 4.320 -0.012 0.000 0.284 72 K C -1.418 175.133 176.600 -0.080 0.000 1.051 72 K CA -0.297 55.977 56.287 -0.021 0.000 0.923 72 K CB 0.628 33.131 32.500 0.004 0.000 1.046 72 K HN 0.747 nan 8.250 nan 0.000 0.474 73 I N 6.213 126.712 120.570 -0.118 0.000 2.362 73 I HA 0.273 4.436 4.170 -0.012 0.000 0.289 73 I C -0.755 175.203 176.117 -0.264 0.000 0.994 73 I CA -0.879 60.264 61.300 -0.263 0.000 1.158 73 I CB 1.317 39.216 38.000 -0.169 0.000 1.315 73 I HN 0.415 nan 8.210 nan 0.000 0.451 74 L N 5.359 126.346 121.223 -0.394 0.000 2.349 74 L HA 0.355 4.688 4.340 -0.012 0.000 0.278 74 L C -0.134 176.505 176.870 -0.385 0.000 0.996 74 L CA -0.659 53.992 54.840 -0.314 0.000 0.825 74 L CB 1.612 43.493 42.059 -0.297 0.000 1.243 74 L HN 0.514 nan 8.230 nan 0.000 0.412 75 D N 3.431 123.685 120.400 -0.243 0.000 2.412 75 D HA -0.025 4.608 4.640 -0.012 0.000 0.257 75 D C 0.955 177.127 176.300 -0.212 0.000 1.217 75 D CA 0.399 54.278 54.000 -0.202 0.000 0.897 75 D CB 1.070 41.810 40.800 -0.099 0.000 1.132 75 D HN 0.458 nan 8.370 nan 0.000 0.493 76 K N 2.632 122.862 120.400 -0.284 0.000 2.103 76 K HA -0.201 4.112 4.320 -0.012 0.000 0.207 76 K C 1.856 178.483 176.600 0.046 0.000 1.048 76 K CA 1.224 57.354 56.287 -0.262 0.000 0.930 76 K CB 0.153 32.509 32.500 -0.239 0.000 0.716 76 K HN 0.581 nan 8.250 nan 0.000 0.444 77 Q N 0.342 120.154 119.800 0.020 0.000 2.167 77 Q HA -0.133 4.200 4.340 -0.012 0.000 0.202 77 Q C 2.075 178.110 176.000 0.059 0.000 0.970 77 Q CA 1.073 56.909 55.803 0.055 0.000 0.855 77 Q CB 0.037 28.792 28.738 0.029 0.000 0.911 77 Q HN 0.227 nan 8.270 nan 0.000 0.438 78 K N 0.553 120.975 120.400 0.037 0.000 2.062 78 K HA -0.086 4.227 4.320 -0.012 0.000 0.205 78 K C 1.971 178.636 176.600 0.108 0.000 1.051 78 K CA 0.737 57.059 56.287 0.058 0.000 0.941 78 K CB 0.189 32.712 32.500 0.037 0.000 0.719 78 K HN -0.004 nan 8.250 nan 0.000 0.440 79 V N 1.029 121.009 119.914 0.110 0.000 2.332 79 V HA -0.234 3.879 4.120 -0.012 0.000 0.248 79 V C 2.306 178.509 176.094 0.182 0.000 1.055 79 V CA 1.530 63.931 62.300 0.169 0.000 1.038 79 V CB -0.210 31.723 31.823 0.184 0.000 0.651 79 V HN 0.149 nan 8.190 nan 0.000 0.450 80 V N -0.232 119.791 119.914 0.181 0.000 2.379 80 V HA -0.227 3.886 4.120 -0.012 0.000 0.245 80 V C 2.397 178.531 176.094 0.067 0.000 1.044 80 V CA 2.176 64.540 62.300 0.106 0.000 1.036 80 V CB -0.633 31.248 31.823 0.096 0.000 0.664 80 V HN 0.505 nan 8.190 nan 0.000 0.453 81 K N 0.343 120.788 120.400 0.074 0.000 2.057 81 K HA -0.074 4.239 4.320 -0.012 0.000 0.207 81 K C 1.769 178.413 176.600 0.074 0.000 1.049 81 K CA 1.549 57.872 56.287 0.060 0.000 0.931 81 K CB -0.279 32.255 32.500 0.056 0.000 0.714 81 K HN 0.398 nan 8.250 nan 0.000 0.440 82 L N 0.876 122.168 121.223 0.114 0.000 2.599 82 L HA 0.086 4.419 4.340 -0.012 0.000 0.230 82 L C -0.054 176.889 176.870 0.123 0.000 1.141 82 L CA 0.195 55.132 54.840 0.162 0.000 0.877 82 L CB -0.155 42.082 42.059 0.296 0.000 1.009 82 L HN 0.226 nan 8.230 nan 0.000 0.447 83 K N 0.344 120.782 120.400 0.063 0.000 3.096 83 K HA -0.203 4.110 4.320 -0.012 0.000 0.266 83 K C 0.093 176.655 176.600 -0.062 0.000 1.043 83 K CA 0.259 56.544 56.287 -0.003 0.000 0.758 83 K CB -1.140 31.348 32.500 -0.020 0.000 1.260 83 K HN 0.362 nan 8.250 nan 0.000 0.481 84 Q N -0.287 119.506 119.800 -0.011 0.000 2.201 84 Q HA 0.243 4.576 4.340 -0.012 0.000 0.236 84 Q C 1.566 177.592 176.000 0.044 0.000 0.857 84 Q CA -0.034 55.736 55.803 -0.055 0.000 1.025 84 Q CB 0.208 28.919 28.738 -0.045 0.000 1.124 84 Q HN 0.490 nan 8.270 nan 0.000 0.473 85 I N 0.303 120.882 120.570 0.016 0.000 2.113 85 I HA -0.323 3.840 4.170 -0.012 0.000 0.238 85 I C 1.642 177.803 176.117 0.073 0.000 1.070 85 I CA 1.414 62.721 61.300 0.012 0.000 1.332 85 I CB 0.103 37.988 38.000 -0.193 0.000 1.044 85 I HN 0.170 nan 8.210 nan 0.000 0.402 86 E N 0.052 120.273 120.200 0.036 0.000 2.058 86 E HA -0.237 4.106 4.350 -0.012 0.000 0.194 86 E C 2.074 178.824 176.600 0.251 0.000 0.997 86 E CA 1.435 57.905 56.400 0.116 0.000 0.801 86 E CB -0.452 29.302 29.700 0.091 0.000 0.746 86 E HN 0.569 nan 8.360 nan 0.000 0.450 87 H N -0.513 118.613 119.070 0.095 0.000 2.352 87 H HA -0.086 4.463 4.556 -0.012 0.000 0.299 87 H C 1.887 177.294 175.328 0.132 0.000 1.097 87 H CA 1.326 57.443 56.048 0.115 0.000 1.311 87 H CB 0.071 29.887 29.762 0.090 0.000 1.377 87 H HN 0.148 nan 8.280 nan 0.000 0.504 88 T N 1.068 115.784 114.554 0.270 0.000 2.821 88 T HA -0.085 4.258 4.350 -0.012 0.000 0.267 88 T C 2.238 177.140 174.700 0.337 0.000 1.046 88 T CA 0.674 62.925 62.100 0.252 0.000 1.139 88 T CB -0.184 68.822 68.868 0.230 0.000 0.871 88 T HN 0.192 nan 8.240 nan 0.000 0.454 89 L N 1.159 122.585 121.223 0.339 0.000 2.046 89 L HA -0.110 4.223 4.340 -0.012 0.000 0.208 89 L C 2.627 179.634 176.870 0.228 0.000 1.077 89 L CA 0.938 55.962 54.840 0.306 0.000 0.747 89 L CB -0.682 41.517 42.059 0.233 0.000 0.896 89 L HN 0.191 nan 8.230 nan 0.000 0.432 90 N N 0.119 118.973 118.700 0.257 0.000 2.061 90 N HA -0.259 4.474 4.740 -0.012 0.000 0.193 90 N C 1.757 177.449 175.510 0.303 0.000 1.030 90 N CA 1.580 54.811 53.050 0.302 0.000 0.856 90 N CB -0.253 38.398 38.487 0.274 0.000 1.023 90 N HN 0.434 nan 8.380 nan 0.000 0.424 91 E N 1.080 121.441 120.200 0.267 0.000 2.058 91 E HA -0.203 4.140 4.350 -0.012 0.000 0.194 91 E C 1.946 178.683 176.600 0.227 0.000 0.997 91 E CA 1.157 57.724 56.400 0.278 0.000 0.801 91 E CB 0.038 29.869 29.700 0.218 0.000 0.746 91 E HN 0.223 nan 8.360 nan 0.000 0.450 92 K N 0.686 121.183 120.400 0.161 0.000 2.025 92 K HA -0.200 4.113 4.320 -0.012 0.000 0.207 92 K C 2.427 179.003 176.600 -0.041 0.000 1.049 92 K CA 1.339 57.615 56.287 -0.019 0.000 0.933 92 K CB -0.202 32.103 32.500 -0.324 0.000 0.714 92 K HN 0.013 nan 8.250 nan 0.000 0.438 93 R N 0.533 121.024 120.500 -0.015 0.000 2.081 93 R HA -0.064 4.269 4.340 -0.012 0.000 0.235 93 R C 2.370 178.771 176.300 0.168 0.000 1.131 93 R CA 1.452 57.500 56.100 -0.086 0.000 0.960 93 R CB -0.163 29.959 30.300 -0.298 0.000 0.856 93 R HN 0.253 nan 8.270 nan 0.000 0.436 94 I N 0.242 121.057 120.570 0.407 0.000 2.233 94 I HA -0.246 3.917 4.170 -0.012 0.000 0.243 94 I C 2.172 178.513 176.117 0.372 0.000 1.093 94 I CA 0.525 62.183 61.300 0.597 0.000 1.380 94 I CB -0.215 38.173 38.000 0.648 0.000 1.067 94 I HN 0.206 nan 8.210 nan 0.000 0.413 95 L N 1.351 122.670 121.223 0.160 0.000 2.127 95 L HA -0.238 4.095 4.340 -0.012 0.000 0.211 95 L C 2.480 179.314 176.870 -0.060 0.000 1.089 95 L CA 2.000 56.744 54.840 -0.161 0.000 0.757 95 L CB -0.688 41.227 42.059 -0.240 0.000 0.899 95 L HN 0.400 nan 8.230 nan 0.000 0.434 96 Q N -1.425 118.374 119.800 -0.002 0.000 2.378 96 Q HA 0.082 4.415 4.340 -0.012 0.000 0.205 96 Q C 1.740 177.766 176.000 0.044 0.000 0.954 96 Q CA 1.344 57.134 55.803 -0.022 0.000 0.901 96 Q CB -0.553 28.139 28.738 -0.077 0.000 0.981 96 Q HN 0.370 nan 8.270 nan 0.000 0.483 97 A N 0.750 123.664 122.820 0.156 0.000 2.169 97 A HA 0.336 4.649 4.320 -0.012 0.000 0.210 97 A C 0.855 178.697 177.584 0.429 0.000 1.168 97 A CA 0.272 52.448 52.037 0.232 0.000 0.813 97 A CB 0.020 19.124 19.000 0.173 0.000 0.861 97 A HN 0.325 nan 8.150 nan 0.000 0.481 98 V N -1.458 118.695 119.914 0.398 0.000 2.863 98 V HA 0.675 4.788 4.120 -0.012 0.000 0.307 98 V C -0.549 175.719 176.094 0.289 0.000 1.061 98 V CA -0.726 61.839 62.300 0.442 0.000 1.024 98 V CB 1.306 33.392 31.823 0.438 0.000 1.049 98 V HN 0.367 nan 8.190 nan 0.000 0.471 99 N N 1.493 120.388 118.700 0.324 0.000 2.572 99 N HA 0.568 5.301 4.740 -0.012 0.000 0.287 99 N C -1.812 173.725 175.510 0.046 0.000 1.136 99 N CA -0.326 52.812 53.050 0.145 0.000 0.900 99 N CB 1.418 39.976 38.487 0.119 0.000 1.484 99 N HN 0.825 nan 8.380 nan 0.000 0.526 100 F N 3.969 123.771 119.950 -0.246 0.000 2.641 100 F HA 0.538 5.058 4.527 -0.012 0.000 0.308 100 F C -1.870 173.727 175.800 -0.338 0.000 1.105 100 F CA -1.856 55.909 58.000 -0.392 0.000 0.964 100 F CB 2.193 40.828 39.000 -0.607 0.000 1.294 100 F HN 0.323 nan 8.300 nan 0.000 0.442 101 P HA -0.094 nan 4.420 nan 0.000 0.218 101 P C 0.486 177.314 177.300 -0.786 0.000 1.146 101 P CA 1.736 64.192 63.100 -1.074 0.000 0.813 101 P CB -0.035 30.626 31.700 -1.732 0.000 0.778 102 F N -2.340 117.562 119.950 -0.080 0.000 2.654 102 F HA 0.259 4.779 4.527 -0.012 0.000 0.303 102 F C 0.702 176.585 175.800 0.139 0.000 1.099 102 F CA -0.561 57.483 58.000 0.072 0.000 1.270 102 F CB 0.088 39.168 39.000 0.133 0.000 1.024 102 F HN -0.264 nan 8.300 nan 0.000 0.548 103 L N 0.847 122.210 121.223 0.233 0.000 2.317 103 L HA 0.444 4.777 4.340 -0.012 0.000 0.281 103 L C 0.034 176.963 176.870 0.098 0.000 1.024 103 L CA -1.081 53.888 54.840 0.214 0.000 0.810 103 L CB 2.188 44.395 42.059 0.245 0.000 1.240 103 L HN -0.224 nan 8.230 nan 0.000 0.427 104 V N 3.830 123.800 119.914 0.092 0.000 2.673 104 V HA 0.030 4.143 4.120 -0.012 0.000 0.303 104 V C 0.304 176.394 176.094 -0.007 0.000 1.046 104 V CA -0.078 62.258 62.300 0.061 0.000 1.126 104 V CB 0.785 32.667 31.823 0.099 0.000 0.934 104 V HN 0.655 nan 8.190 nan 0.000 0.487 105 K N 5.730 126.136 120.400 0.010 0.000 2.258 105 K HA 0.327 4.640 4.320 -0.012 0.000 0.284 105 K C -0.653 175.933 176.600 -0.023 0.000 1.051 105 K CA -0.584 55.692 56.287 -0.019 0.000 0.923 105 K CB 1.231 33.724 32.500 -0.011 0.000 1.046 105 K HN 0.503 nan 8.250 nan 0.000 0.474 106 L N 4.463 125.646 121.223 -0.066 0.000 2.278 106 L HA 0.068 4.401 4.340 -0.012 0.000 0.287 106 L C 0.937 177.713 176.870 -0.156 0.000 1.072 106 L CA 0.558 55.351 54.840 -0.078 0.000 0.819 106 L CB 0.521 42.531 42.059 -0.083 0.000 1.176 106 L HN 0.611 nan 8.230 nan 0.000 0.435 107 E N 4.656 124.716 120.200 -0.234 0.000 2.075 107 E HA 0.107 4.450 4.350 -0.012 0.000 0.190 107 E C -0.441 175.562 176.600 -0.995 0.000 0.969 107 E CA 1.036 57.054 56.400 -0.637 0.000 0.815 107 E CB 0.125 29.392 29.700 -0.721 0.000 0.776 107 E HN 0.491 nan 8.360 nan 0.000 0.457 108 F N -0.157 119.770 119.950 -0.038 0.000 2.613 108 F HA 0.379 4.901 4.527 -0.008 0.000 0.310 108 F C -0.094 175.748 175.800 0.071 0.000 1.085 108 F CA -1.124 56.903 58.000 0.045 0.000 0.945 108 F CB 1.919 40.997 39.000 0.129 0.000 1.298 108 F HN -0.261 nan 8.300 nan 0.000 0.455 109 S N 1.283 117.171 115.700 0.313 0.000 2.564 109 S HA 0.945 5.408 4.470 -0.012 0.000 0.274 109 S C -1.326 173.509 174.600 0.392 0.000 1.124 109 S CA -0.710 57.604 58.200 0.189 0.000 0.869 109 S CB 2.422 65.582 63.200 -0.066 0.000 1.105 109 S HN 0.946 nan 8.310 nan 0.000 0.472 110 F N -1.228 118.910 119.950 0.314 0.000 2.858 110 F HA 0.872 5.393 4.527 -0.009 0.000 0.319 110 F C -1.544 174.534 175.800 0.463 0.000 1.166 110 F CA -1.222 56.962 58.000 0.307 0.000 0.899 110 F CB 0.644 39.750 39.000 0.177 0.000 1.332 110 F HN 0.840 nan 8.300 nan 0.000 0.461 111 K N -0.589 120.120 120.400 0.515 0.000 2.480 111 K HA 0.815 5.128 4.320 -0.012 0.000 0.258 111 K C -1.905 174.929 176.600 0.390 0.000 0.990 111 K CA -0.669 55.823 56.287 0.341 0.000 0.857 111 K CB 2.538 35.099 32.500 0.103 0.000 1.384 111 K HN 0.752 nan 8.250 nan 0.000 0.446 112 D N -1.153 119.436 120.400 0.315 0.000 2.898 112 D HA 0.197 4.830 4.640 -0.012 0.000 0.266 112 D C 0.063 176.436 176.300 0.122 0.000 1.173 112 D CA -0.739 53.400 54.000 0.230 0.000 1.078 112 D CB 0.002 40.963 40.800 0.269 0.000 1.326 112 D HN 0.582 nan 8.370 nan 0.000 0.622 113 N N -1.005 117.753 118.700 0.098 0.000 2.289 113 N HA -0.080 4.653 4.740 -0.012 0.000 0.184 113 N C 0.919 176.445 175.510 0.027 0.000 1.016 113 N CA 1.043 54.129 53.050 0.060 0.000 0.872 113 N CB 0.059 38.579 38.487 0.055 0.000 0.973 113 N HN 0.190 nan 8.380 nan 0.000 0.433 114 S N -0.631 115.078 115.700 0.014 0.000 2.731 114 S HA 0.175 4.638 4.470 -0.012 0.000 0.244 114 S C 0.098 174.605 174.600 -0.154 0.000 1.084 114 S CA -0.219 57.957 58.200 -0.040 0.000 0.877 114 S CB 0.479 63.674 63.200 -0.009 0.000 0.798 114 S HN 0.221 nan 8.310 nan 0.000 0.496 115 N N 1.095 119.675 118.700 -0.201 0.000 2.292 115 N HA 0.516 5.249 4.740 -0.012 0.000 0.303 115 N C -1.276 173.807 175.510 -0.712 0.000 1.140 115 N CA -0.366 52.375 53.050 -0.515 0.000 0.788 115 N CB 1.503 39.572 38.487 -0.696 0.000 1.361 115 N HN 0.118 nan 8.380 nan 0.000 0.489 116 L N 1.421 122.090 121.223 -0.924 0.000 2.343 116 L HA 0.489 4.823 4.340 -0.012 0.000 0.275 116 L C -0.909 175.374 176.870 -0.979 0.000 1.056 116 L CA -0.658 53.584 54.840 -0.997 0.000 0.804 116 L CB 0.405 41.635 42.059 -1.382 0.000 1.203 116 L HN 0.421 nan 8.230 nan 0.000 0.440 117 Y N 2.035 122.072 120.300 -0.438 0.000 2.421 117 Y HA 0.588 5.132 4.550 -0.010 0.000 0.339 117 Y C -0.297 175.417 175.900 -0.311 0.000 0.996 117 Y CA -0.713 57.075 58.100 -0.519 0.000 1.046 117 Y CB 2.059 39.820 38.460 -1.165 0.000 1.226 117 Y HN 0.411 nan 8.280 nan 0.000 0.445 118 M N 3.951 123.534 119.600 -0.029 0.000 2.142 118 M HA 0.477 4.950 4.480 -0.012 0.000 0.299 118 M C -1.461 174.843 176.300 0.006 0.000 0.960 118 M CA -0.772 54.539 55.300 0.018 0.000 0.920 118 M CB 1.871 34.509 32.600 0.063 0.000 1.541 118 M HN 0.325 nan 8.290 nan 0.000 0.429 119 V N 4.927 124.859 119.914 0.030 0.000 2.318 119 V HA 0.444 4.557 4.120 -0.012 0.000 0.271 119 V C 0.011 176.148 176.094 0.072 0.000 1.030 119 V CA -0.229 62.091 62.300 0.034 0.000 0.844 119 V CB 0.857 32.696 31.823 0.027 0.000 1.015 119 V HN 0.894 nan 8.190 nan 0.000 0.460 120 M N 2.547 122.225 119.600 0.129 0.000 2.528 120 M HA 0.446 4.919 4.480 -0.012 0.000 0.318 120 M C 0.353 176.845 176.300 0.319 0.000 1.195 120 M CA -0.519 54.875 55.300 0.158 0.000 1.000 120 M CB 1.464 34.146 32.600 0.136 0.000 1.615 120 M HN 0.640 nan 8.290 nan 0.000 0.469 121 E N 1.147 121.513 120.200 0.277 0.000 2.529 121 E HA -0.123 4.220 4.350 -0.012 0.000 0.259 121 E C -1.462 175.313 176.600 0.292 0.000 0.966 121 E CA 0.025 56.602 56.400 0.295 0.000 0.937 121 E CB 0.518 30.318 29.700 0.166 0.000 0.923 121 E HN 0.455 nan 8.360 nan 0.000 0.468 122 Y N 5.162 125.548 120.300 0.143 0.000 2.480 122 Y HA 0.236 4.779 4.550 -0.010 0.000 0.341 122 Y C -0.947 175.032 175.900 0.132 0.000 1.031 122 Y CA -0.754 57.418 58.100 0.120 0.000 1.295 122 Y CB 0.570 39.080 38.460 0.084 0.000 1.162 122 Y HN 0.230 nan 8.280 nan 0.000 0.523 123 V N 8.145 127.990 119.914 -0.115 0.000 2.304 123 V HA 0.347 4.460 4.120 -0.012 0.000 0.269 123 V C 0.877 176.792 176.094 -0.299 0.000 1.036 123 V CA 0.174 62.387 62.300 -0.146 0.000 0.840 123 V CB 0.178 32.041 31.823 0.067 0.000 1.036 123 V HN 0.988 nan 8.190 nan 0.000 0.466 124 A N 3.613 126.116 122.820 -0.528 0.000 2.218 124 A HA 0.246 4.559 4.320 -0.012 0.000 0.209 124 A C 2.083 179.681 177.584 0.023 0.000 1.168 124 A CA 0.885 52.633 52.037 -0.483 0.000 0.804 124 A CB -0.087 18.642 19.000 -0.452 0.000 0.834 124 A HN 0.852 nan 8.150 nan 0.000 0.482 125 G N -0.734 108.065 108.800 -0.001 0.000 2.650 125 G HA2 0.409 4.362 3.960 -0.012 0.000 0.214 125 G HA3 0.409 4.362 3.960 -0.012 0.000 0.214 125 G C 0.956 175.894 174.900 0.065 0.000 1.136 125 G CA 0.640 45.769 45.100 0.047 0.000 0.789 125 G HN 1.598 nan 8.290 nan 0.000 0.536 126 G N -0.481 108.154 108.800 -0.276 0.000 2.712 126 G HA2 -0.146 3.807 3.960 -0.012 0.000 0.683 126 G HA3 -0.146 3.807 3.960 -0.012 0.000 0.683 126 G C -0.458 174.328 174.900 -0.190 0.000 1.320 126 G CA -0.548 44.072 45.100 -0.800 0.000 0.847 126 G HN 0.403 nan 8.290 nan 0.000 0.553 127 E N -0.085 120.004 120.200 -0.185 0.000 2.392 127 E HA 0.218 4.561 4.350 -0.012 0.000 0.264 127 E C 1.782 178.518 176.600 0.227 0.000 1.024 127 E CA 0.110 56.565 56.400 0.092 0.000 0.903 127 E CB 0.792 30.581 29.700 0.149 0.000 0.963 127 E HN 0.551 nan 8.360 nan 0.000 0.432 128 M N 3.895 123.629 119.600 0.224 0.000 2.106 128 M HA -0.230 4.243 4.480 -0.012 0.000 0.259 128 M C 1.781 178.247 176.300 0.276 0.000 1.068 128 M CA 1.650 57.104 55.300 0.256 0.000 1.100 128 M CB -0.142 32.519 32.600 0.102 0.000 1.351 128 M HN 0.735 nan 8.290 nan 0.000 0.404 129 F N 1.089 121.093 119.950 0.092 0.000 2.085 129 F HA -0.391 4.129 4.527 -0.011 0.000 0.299 129 F C 2.636 178.440 175.800 0.006 0.000 1.096 129 F CA 2.688 60.717 58.000 0.048 0.000 1.227 129 F CB -0.530 38.502 39.000 0.055 0.000 0.983 129 F HN 0.430 nan 8.300 nan 0.000 0.482 130 S N -1.441 114.358 115.700 0.165 0.000 2.387 130 S HA -0.191 4.272 4.470 -0.012 0.000 0.226 130 S C 1.672 176.169 174.600 -0.171 0.000 1.026 130 S CA 1.290 59.474 58.200 -0.027 0.000 0.972 130 S CB -1.076 62.083 63.200 -0.070 0.000 0.814 130 S HN 0.634 nan 8.310 nan 0.000 0.477 131 H N 1.032 120.116 119.070 0.024 0.000 2.357 131 H HA 0.122 4.671 4.556 -0.012 0.000 0.301 131 H C 2.095 177.414 175.328 -0.016 0.000 1.082 131 H CA 1.335 57.385 56.048 0.002 0.000 1.342 131 H CB -0.344 29.430 29.762 0.019 0.000 1.389 131 H HN 0.267 nan 8.280 nan 0.000 0.511 132 L N 0.797 122.041 121.223 0.035 0.000 2.042 132 L HA -0.147 4.186 4.340 -0.012 0.000 0.210 132 L C 1.962 178.619 176.870 -0.355 0.000 1.076 132 L CA 1.647 56.252 54.840 -0.392 0.000 0.749 132 L CB -0.259 41.471 42.059 -0.547 0.000 0.893 132 L HN 0.088 nan 8.230 nan 0.000 0.432 133 R N -0.589 119.697 120.500 -0.356 0.000 2.115 133 R HA -0.079 4.254 4.340 -0.012 0.000 0.226 133 R C 2.358 178.553 176.300 -0.174 0.000 1.100 133 R CA 1.140 57.050 56.100 -0.317 0.000 0.980 133 R CB -0.674 29.391 30.300 -0.391 0.000 0.875 133 R HN 0.461 nan 8.270 nan 0.000 0.445 134 R N 0.560 120.985 120.500 -0.124 0.000 2.057 134 R HA 0.057 4.390 4.340 -0.012 0.000 0.229 134 R C 2.242 178.510 176.300 -0.053 0.000 1.136 134 R CA 1.023 57.083 56.100 -0.067 0.000 0.952 134 R CB -0.121 30.156 30.300 -0.038 0.000 0.848 134 R HN 0.092 nan 8.270 nan 0.000 0.430 135 I N -0.450 120.094 120.570 -0.043 0.000 2.439 135 I HA -0.056 4.107 4.170 -0.012 0.000 0.251 135 I C 1.759 177.839 176.117 -0.061 0.000 1.139 135 I CA 1.173 62.462 61.300 -0.018 0.000 1.438 135 I CB -0.018 38.024 38.000 0.069 0.000 1.085 135 I HN 0.657 nan 8.210 nan 0.000 0.427 136 G N 1.479 110.200 108.800 -0.131 0.000 3.400 136 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.209 136 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.209 136 G C 0.468 175.239 174.900 -0.214 0.000 1.411 136 G CA 0.093 45.106 45.100 -0.145 0.000 0.917 136 G HN 0.491 nan 8.290 nan 0.000 0.570 137 R N -0.556 119.824 120.500 -0.199 0.000 2.764 137 R HA 0.747 5.080 4.340 -0.012 0.000 0.270 137 R C -0.990 175.229 176.300 -0.134 0.000 1.014 137 R CA -1.090 54.848 56.100 -0.269 0.000 0.904 137 R CB 0.750 30.958 30.300 -0.154 0.000 1.236 137 R HN 0.246 nan 8.270 nan 0.000 0.466 138 F N 1.236 121.108 119.950 -0.130 0.000 2.399 138 F HA 0.323 4.843 4.527 -0.012 0.000 0.334 138 F C 1.137 176.898 175.800 -0.065 0.000 1.097 138 F CA -1.085 56.807 58.000 -0.180 0.000 1.076 138 F CB 2.056 40.817 39.000 -0.397 0.000 1.162 138 F HN 0.761 nan 8.300 nan 0.000 0.495 139 S N 1.393 117.211 115.700 0.197 0.000 2.569 139 S HA -0.019 4.444 4.470 -0.012 0.000 0.274 139 S C 0.878 175.549 174.600 0.119 0.000 1.353 139 S CA -0.517 57.752 58.200 0.116 0.000 1.023 139 S CB 0.846 64.090 63.200 0.073 0.000 0.876 139 S HN 0.782 nan 8.310 nan 0.000 0.540 140 E N 1.643 121.898 120.200 0.092 0.000 2.058 140 E HA -0.113 4.230 4.350 -0.012 0.000 0.194 140 E C -0.736 175.860 176.600 -0.007 0.000 0.997 140 E CA 1.522 58.004 56.400 0.136 0.000 0.801 140 E CB -1.348 28.468 29.700 0.193 0.000 0.746 140 E HN 0.622 nan 8.360 nan 0.000 0.450 141 P HA -0.193 nan 4.420 nan 0.000 0.216 141 P C 1.204 178.416 177.300 -0.148 0.000 1.150 141 P CA 1.256 64.238 63.100 -0.196 0.000 0.837 141 P CB -0.041 31.550 31.700 -0.181 0.000 0.786 142 H N 0.451 119.385 119.070 -0.227 0.000 2.267 142 H HA -0.075 4.474 4.556 -0.012 0.000 0.297 142 H C 1.877 177.009 175.328 -0.327 0.000 1.080 142 H CA 2.065 57.898 56.048 -0.358 0.000 1.278 142 H CB -0.935 28.639 29.762 -0.314 0.000 1.365 142 H HN -0.058 nan 8.280 nan 0.000 0.489 143 A N 1.287 124.153 122.820 0.077 0.000 1.917 143 A HA -0.229 4.084 4.320 -0.012 0.000 0.219 143 A C 2.640 180.364 177.584 0.233 0.000 1.182 143 A CA 2.035 54.213 52.037 0.236 0.000 0.633 143 A CB -0.732 18.451 19.000 0.304 0.000 0.819 143 A HN 0.505 nan 8.150 nan 0.000 0.448 144 R N -1.798 118.733 120.500 0.050 0.000 2.092 144 R HA -0.131 4.202 4.340 -0.012 0.000 0.231 144 R C 1.979 178.247 176.300 -0.053 0.000 1.119 144 R CA 1.622 57.586 56.100 -0.225 0.000 0.970 144 R CB -0.421 29.303 30.300 -0.960 0.000 0.864 144 R HN 0.525 nan 8.270 nan 0.000 0.440 145 F N 0.643 120.431 119.950 -0.270 0.000 2.095 145 F HA -0.252 4.268 4.527 -0.012 0.000 0.298 145 F C 1.429 177.115 175.800 -0.190 0.000 1.104 145 F CA 1.514 59.321 58.000 -0.320 0.000 1.232 145 F CB -0.422 38.277 39.000 -0.502 0.000 0.987 145 F HN -0.008 nan 8.300 nan 0.000 0.475 146 Y N 0.490 120.727 120.300 -0.104 0.000 2.200 146 Y HA -0.009 4.534 4.550 -0.011 0.000 0.290 146 Y C 2.663 178.505 175.900 -0.096 0.000 1.137 146 Y CA 0.588 58.577 58.100 -0.184 0.000 1.163 146 Y CB -1.685 36.785 38.460 0.016 0.000 0.988 146 Y HN 0.174 nan 8.280 nan 0.000 0.518 147 A N 0.222 123.198 122.820 0.260 0.000 1.902 147 A HA -0.125 4.188 4.320 -0.012 0.000 0.217 147 A C 2.526 180.299 177.584 0.314 0.000 1.181 147 A CA 1.948 54.206 52.037 0.369 0.000 0.623 147 A CB -1.197 18.190 19.000 0.644 0.000 0.818 147 A HN 0.382 nan 8.150 nan 0.000 0.443 148 A N -0.646 122.306 122.820 0.220 0.000 1.908 148 A HA -0.242 4.071 4.320 -0.012 0.000 0.218 148 A C 2.120 179.748 177.584 0.074 0.000 1.181 148 A CA 1.758 53.842 52.037 0.078 0.000 0.627 148 A CB -0.595 18.206 19.000 -0.332 0.000 0.818 148 A HN 0.671 nan 8.150 nan 0.000 0.445 149 Q N -0.748 118.908 119.800 -0.240 0.000 2.084 149 Q HA -0.114 4.219 4.340 -0.012 0.000 0.202 149 Q C 1.966 177.832 176.000 -0.224 0.000 0.978 149 Q CA 1.261 56.731 55.803 -0.554 0.000 0.844 149 Q CB -0.246 27.882 28.738 -1.016 0.000 0.898 149 Q HN 0.606 nan 8.270 nan 0.000 0.426 150 I N 0.061 120.533 120.570 -0.164 0.000 2.252 150 I HA -0.184 3.980 4.170 -0.012 0.000 0.245 150 I C 2.298 178.259 176.117 -0.259 0.000 1.102 150 I CA 0.960 62.078 61.300 -0.304 0.000 1.385 150 I CB -1.114 36.694 38.000 -0.320 0.000 1.064 150 I HN 0.051 nan 8.210 nan 0.000 0.414 151 V N 1.219 121.182 119.914 0.081 0.000 2.287 151 V HA -0.264 3.849 4.120 -0.012 0.000 0.248 151 V C 2.636 178.866 176.094 0.225 0.000 1.053 151 V CA 1.572 64.038 62.300 0.276 0.000 1.027 151 V CB -0.586 31.360 31.823 0.204 0.000 0.646 151 V HN 0.323 nan 8.190 nan 0.000 0.447 152 L N -0.484 120.896 121.223 0.261 0.000 2.083 152 L HA -0.163 4.170 4.340 -0.012 0.000 0.209 152 L C 2.624 179.659 176.870 0.274 0.000 1.083 152 L CA 1.902 56.955 54.840 0.354 0.000 0.752 152 L CB -0.997 41.454 42.059 0.652 0.000 0.899 152 L HN 0.355 nan 8.230 nan 0.000 0.433 153 T N -0.299 114.410 114.554 0.259 0.000 2.708 153 T HA -0.132 4.211 4.350 -0.012 0.000 0.266 153 T C 1.671 176.372 174.700 0.001 0.000 1.037 153 T CA 1.234 63.380 62.100 0.078 0.000 1.146 153 T CB -0.235 68.707 68.868 0.123 0.000 0.865 153 T HN 0.061 nan 8.240 nan 0.000 0.435 154 F N 1.560 121.390 119.950 -0.200 0.000 2.186 154 F HA 0.061 4.581 4.527 -0.012 0.000 0.299 154 F C 2.441 177.959 175.800 -0.471 0.000 1.090 154 F CA 0.161 57.811 58.000 -0.583 0.000 1.307 154 F CB -1.037 37.355 39.000 -1.015 0.000 1.019 154 F HN 0.283 nan 8.300 nan 0.000 0.489 155 E N -0.509 119.759 120.200 0.113 0.000 2.049 155 E HA -0.319 4.024 4.350 -0.012 0.000 0.198 155 E C 2.296 178.912 176.600 0.026 0.000 1.007 155 E CA 1.698 58.169 56.400 0.118 0.000 0.809 155 E CB -0.508 29.257 29.700 0.109 0.000 0.749 155 E HN 0.435 nan 8.360 nan 0.000 0.450 156 Y N 1.099 121.272 120.300 -0.212 0.000 2.089 156 Y HA -0.225 4.318 4.550 -0.012 0.000 0.282 156 Y C 2.033 177.811 175.900 -0.203 0.000 1.139 156 Y CA 1.859 59.778 58.100 -0.302 0.000 1.123 156 Y CB -0.460 37.455 38.460 -0.909 0.000 0.980 156 Y HN 0.028 nan 8.280 nan 0.000 0.493 157 L N -0.646 120.417 121.223 -0.266 0.000 2.012 157 L HA -0.296 4.037 4.340 -0.012 0.000 0.210 157 L C 2.522 179.301 176.870 -0.151 0.000 1.073 157 L CA 1.684 56.372 54.840 -0.254 0.000 0.748 157 L CB -0.829 41.222 42.059 -0.012 0.000 0.891 157 L HN 0.330 nan 8.230 nan 0.000 0.431 158 H N -0.719 118.242 119.070 -0.181 0.000 2.423 158 H HA -0.106 4.443 4.556 -0.012 0.000 0.297 158 H C 2.595 177.828 175.328 -0.160 0.000 1.075 158 H CA 1.300 57.257 56.048 -0.153 0.000 1.342 158 H CB -0.471 29.261 29.762 -0.050 0.000 1.395 158 H HN 0.390 nan 8.280 nan 0.000 0.530 159 S N 0.408 116.081 115.700 -0.046 0.000 2.419 159 S HA -0.073 4.391 4.470 -0.012 0.000 0.233 159 S C 1.761 176.242 174.600 -0.199 0.000 1.016 159 S CA 0.727 58.868 58.200 -0.098 0.000 0.974 159 S CB -0.522 62.630 63.200 -0.080 0.000 0.786 159 S HN 0.369 nan 8.310 nan 0.000 0.492 160 L N 1.290 122.297 121.223 -0.359 0.000 2.627 160 L HA 0.210 4.543 4.340 -0.012 0.000 0.232 160 L C -0.221 176.424 176.870 -0.374 0.000 1.150 160 L CA -0.046 54.514 54.840 -0.467 0.000 0.917 160 L CB -0.746 40.770 42.059 -0.906 0.000 1.104 160 L HN 0.137 nan 8.230 nan 0.000 0.445 161 D N 1.448 121.703 120.400 -0.242 0.000 2.689 161 D HA -0.170 4.463 4.640 -0.012 0.000 0.237 161 D C -0.368 175.800 176.300 -0.220 0.000 1.148 161 D CA 0.975 54.855 54.000 -0.201 0.000 0.656 161 D CB -0.929 39.771 40.800 -0.167 0.000 1.050 161 D HN 0.273 nan 8.370 nan 0.000 0.426 162 L N 0.576 121.673 121.223 -0.210 0.000 2.341 162 L HA 0.583 4.916 4.340 -0.012 0.000 0.278 162 L C 0.564 177.383 176.870 -0.086 0.000 1.005 162 L CA -0.802 53.946 54.840 -0.153 0.000 0.818 162 L CB 2.332 44.291 42.059 -0.167 0.000 1.259 162 L HN 0.026 nan 8.230 nan 0.000 0.418 163 I N 1.160 121.671 120.570 -0.099 0.000 2.437 163 I HA 0.154 4.317 4.170 -0.012 0.000 0.298 163 I C -0.155 175.938 176.117 -0.040 0.000 0.984 163 I CA -0.224 61.014 61.300 -0.104 0.000 1.214 163 I CB 2.070 39.984 38.000 -0.144 0.000 1.365 163 I HN 0.666 nan 8.210 nan 0.000 0.469 164 Y N 6.503 126.687 120.300 -0.193 0.000 2.266 164 Y HA 0.210 4.752 4.550 -0.012 0.000 0.294 164 Y C 1.413 177.261 175.900 -0.086 0.000 1.127 164 Y CA 0.875 58.852 58.100 -0.205 0.000 1.140 164 Y CB 0.205 38.572 38.460 -0.156 0.000 1.071 164 Y HN 0.655 nan 8.280 nan 0.000 0.525 165 R N -0.222 120.167 120.500 -0.185 0.000 3.994 165 R HA -0.232 4.101 4.340 -0.012 0.000 0.403 165 R C -0.712 175.533 176.300 -0.091 0.000 1.126 165 R CA 1.173 57.205 56.100 -0.113 0.000 1.143 165 R CB -2.072 28.205 30.300 -0.039 0.000 1.695 165 R HN 0.379 nan 8.270 nan 0.000 0.555 166 D N 0.253 120.396 120.400 -0.429 0.000 2.992 166 D HA 0.161 4.794 4.640 -0.012 0.000 0.372 166 D C -0.985 175.356 176.300 0.070 0.000 1.374 166 D CA -0.453 53.450 54.000 -0.161 0.000 0.769 166 D CB 0.389 41.040 40.800 -0.248 0.000 1.215 166 D HN 0.034 nan 8.370 nan 0.000 0.473 167 L N 2.306 123.726 121.223 0.328 0.000 2.477 167 L HA 0.296 4.629 4.340 -0.012 0.000 0.272 167 L C -0.123 176.691 176.870 -0.093 0.000 1.157 167 L CA 0.856 55.920 54.840 0.373 0.000 0.889 167 L CB -0.186 42.180 42.059 0.511 0.000 1.158 167 L HN 0.217 nan 8.230 nan 0.000 0.473 168 K N 2.981 123.284 120.400 -0.162 0.000 2.610 168 K HA 0.421 4.734 4.320 -0.012 0.000 0.278 168 K C -2.797 173.762 176.600 -0.069 0.000 0.964 168 K CA -1.424 54.573 56.287 -0.483 0.000 0.859 168 K CB 0.698 32.891 32.500 -0.512 0.000 1.434 168 K HN 0.019 nan 8.250 nan 0.000 0.410 169 P HA -0.169 nan 4.420 nan 0.000 0.218 169 P C 0.233 177.658 177.300 0.208 0.000 1.146 169 P CA 1.300 64.513 63.100 0.188 0.000 0.813 169 P CB 0.165 32.045 31.700 0.301 0.000 0.778 170 E N -1.199 119.089 120.200 0.147 0.000 2.268 170 E HA -0.084 4.259 4.350 -0.012 0.000 0.195 170 E C 1.158 177.818 176.600 0.100 0.000 0.995 170 E CA 0.744 57.184 56.400 0.067 0.000 0.836 170 E CB -0.587 29.064 29.700 -0.081 0.000 0.763 170 E HN 0.222 nan 8.360 nan 0.000 0.491 171 N N -0.271 118.495 118.700 0.110 0.000 2.230 171 N HA 0.139 4.872 4.740 -0.012 0.000 0.202 171 N C -0.758 174.854 175.510 0.169 0.000 1.119 171 N CA 0.158 53.302 53.050 0.157 0.000 0.851 171 N CB 0.595 39.197 38.487 0.192 0.000 0.990 171 N HN 0.093 nan 8.380 nan 0.000 0.497 172 L N 1.241 122.544 121.223 0.133 0.000 2.325 172 L HA 0.491 4.824 4.340 -0.012 0.000 0.281 172 L C -0.495 176.435 176.870 0.100 0.000 1.004 172 L CA -0.515 54.382 54.840 0.095 0.000 0.823 172 L CB 1.810 43.891 42.059 0.036 0.000 1.236 172 L HN -0.247 nan 8.230 nan 0.000 0.415 173 L N 4.096 125.385 121.223 0.109 0.000 2.331 173 L HA 0.546 4.879 4.340 -0.012 0.000 0.275 173 L C -0.415 176.502 176.870 0.078 0.000 1.022 173 L CA -0.854 54.059 54.840 0.121 0.000 0.812 173 L CB 2.168 44.331 42.059 0.174 0.000 1.257 173 L HN 0.381 nan 8.230 nan 0.000 0.435 174 I N 1.856 122.471 120.570 0.074 0.000 2.336 174 I HA 0.208 4.371 4.170 -0.012 0.000 0.292 174 I C -0.147 176.006 176.117 0.060 0.000 0.991 174 I CA -0.546 60.786 61.300 0.054 0.000 1.227 174 I CB 1.139 39.149 38.000 0.017 0.000 1.366 174 I HN 0.586 nan 8.210 nan 0.000 0.466 175 D N 4.590 125.042 120.400 0.087 0.000 2.466 175 D HA 0.314 4.947 4.640 -0.012 0.000 0.262 175 D C 0.963 177.281 176.300 0.030 0.000 1.177 175 D CA -0.314 53.722 54.000 0.059 0.000 1.035 175 D CB 0.456 41.308 40.800 0.086 0.000 1.105 175 D HN 0.467 nan 8.370 nan 0.000 0.551 176 Q N -0.797 119.005 119.800 0.004 0.000 2.297 176 Q HA -0.169 4.164 4.340 -0.012 0.000 0.208 176 Q C 1.715 177.708 176.000 -0.011 0.000 0.981 176 Q CA 1.921 57.712 55.803 -0.020 0.000 0.876 176 Q CB -0.987 27.739 28.738 -0.021 0.000 0.921 176 Q HN 0.598 nan 8.270 nan 0.000 0.446 177 Q N -1.497 118.335 119.800 0.054 0.000 2.280 177 Q HA 0.423 4.756 4.340 -0.012 0.000 0.201 177 Q C 1.308 177.417 176.000 0.181 0.000 0.890 177 Q CA 0.589 56.458 55.803 0.110 0.000 0.947 177 Q CB 0.506 29.335 28.738 0.152 0.000 1.081 177 Q HN 0.798 nan 8.270 nan 0.000 0.502 178 G N -0.688 108.171 108.800 0.099 0.000 2.162 178 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.260 178 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.260 178 G C -0.257 174.806 174.900 0.271 0.000 0.976 178 G CA -0.037 45.112 45.100 0.083 0.000 0.655 178 G HN 0.365 nan 8.290 nan 0.000 0.533 179 Y N -0.306 120.136 120.300 0.236 0.000 2.354 179 Y HA 0.611 5.154 4.550 -0.012 0.000 0.322 179 Y C 1.150 177.135 175.900 0.141 0.000 1.253 179 Y CA -1.265 56.979 58.100 0.241 0.000 1.272 179 Y CB 0.705 39.295 38.460 0.217 0.000 1.255 179 Y HN 0.015 nan 8.280 nan 0.000 0.500 180 I N 2.525 123.208 120.570 0.189 0.000 2.529 180 I HA 0.080 4.243 4.170 -0.012 0.000 0.284 180 I C -0.301 175.934 176.117 0.198 0.000 1.082 180 I CA -0.586 60.761 61.300 0.078 0.000 1.406 180 I CB 0.781 38.733 38.000 -0.079 0.000 1.405 180 I HN 0.490 nan 8.210 nan 0.000 0.548 181 Q N 5.363 125.255 119.800 0.153 0.000 2.327 181 Q HA 0.375 4.708 4.340 -0.012 0.000 0.270 181 Q C -0.924 175.175 176.000 0.164 0.000 1.022 181 Q CA -0.697 55.212 55.803 0.176 0.000 0.773 181 Q CB 2.631 31.457 28.738 0.148 0.000 1.251 181 Q HN 0.311 nan 8.270 nan 0.000 0.457 182 V N 2.626 122.652 119.914 0.187 0.000 2.488 182 V HA 0.281 4.394 4.120 -0.012 0.000 0.277 182 V C 0.663 176.931 176.094 0.289 0.000 1.046 182 V CA 0.203 62.613 62.300 0.184 0.000 0.986 182 V CB 1.251 33.135 31.823 0.103 0.000 0.989 182 V HN 0.699 nan 8.190 nan 0.000 0.475 183 T N 2.519 117.255 114.554 0.303 0.000 2.841 183 T HA 0.441 4.784 4.350 -0.012 0.000 0.276 183 T C -0.415 174.551 174.700 0.443 0.000 1.003 183 T CA -0.179 62.125 62.100 0.340 0.000 0.995 183 T CB 1.088 70.100 68.868 0.241 0.000 1.260 183 T HN 0.901 nan 8.240 nan 0.000 0.581 184 D N 0.281 120.900 120.400 0.364 0.000 3.437 184 D HA -0.166 4.467 4.640 -0.012 0.000 0.243 184 D C -0.290 176.223 176.300 0.355 0.000 1.104 184 D CA 0.446 54.602 54.000 0.261 0.000 1.009 184 D CB -1.456 39.426 40.800 0.137 0.000 0.937 184 D HN 0.529 nan 8.370 nan 0.000 0.417 185 F N 0.045 120.079 119.950 0.140 0.000 2.676 185 F HA 0.249 4.770 4.527 -0.011 0.000 0.300 185 F C 2.271 178.064 175.800 -0.011 0.000 1.160 185 F CA 0.132 58.226 58.000 0.157 0.000 1.401 185 F CB 0.349 39.477 39.000 0.212 0.000 1.037 185 F HN 0.397 nan 8.300 nan 0.000 0.522 186 G N -0.026 108.719 108.800 -0.092 0.000 2.450 186 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.220 186 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.220 186 G C 1.055 175.815 174.900 -0.232 0.000 1.130 186 G CA 0.725 45.670 45.100 -0.257 0.000 0.760 186 G HN 0.307 nan 8.290 nan 0.000 0.557 187 F N 1.041 120.829 119.950 -0.271 0.000 2.661 187 F HA 0.602 5.122 4.527 -0.011 0.000 0.306 187 F C 1.396 176.997 175.800 -0.332 0.000 1.094 187 F CA -1.435 56.314 58.000 -0.418 0.000 1.254 187 F CB -0.412 38.366 39.000 -0.370 0.000 1.040 187 F HN 0.140 nan 8.300 nan 0.000 0.562 188 A N 1.399 124.173 122.820 -0.077 0.000 2.498 188 A HA 0.403 4.716 4.320 -0.012 0.000 0.239 188 A C 0.393 178.006 177.584 0.048 0.000 1.068 188 A CA 0.199 52.218 52.037 -0.030 0.000 0.766 188 A CB 0.252 19.275 19.000 0.037 0.000 1.003 188 A HN 0.319 nan 8.150 nan 0.000 0.497 189 K N 1.332 121.749 120.400 0.028 0.000 2.557 189 K HA 0.281 4.594 4.320 -0.012 0.000 0.261 189 K C -0.984 175.604 176.600 -0.020 0.000 0.932 189 K CA -0.659 55.649 56.287 0.035 0.000 0.829 189 K CB 1.381 33.875 32.500 -0.009 0.000 1.358 189 K HN 0.798 nan 8.250 nan 0.000 0.430 190 R N 2.052 122.530 120.500 -0.036 0.000 2.351 190 R HA 0.253 4.586 4.340 -0.012 0.000 0.318 190 R C -0.796 175.436 176.300 -0.113 0.000 1.055 190 R CA -0.221 55.798 56.100 -0.136 0.000 0.968 190 R CB 0.653 30.794 30.300 -0.265 0.000 0.974 190 R HN 0.157 nan 8.270 nan 0.000 0.439 191 V N 3.066 122.897 119.914 -0.139 0.000 2.577 191 V HA 0.183 4.296 4.120 -0.012 0.000 0.294 191 V C 0.778 176.780 176.094 -0.153 0.000 1.052 191 V CA -0.496 61.718 62.300 -0.143 0.000 0.891 191 V CB 1.303 33.023 31.823 -0.172 0.000 1.017 191 V HN 0.935 nan 8.190 nan 0.000 0.436 192 K N 2.994 123.319 120.400 -0.125 0.000 2.067 192 K HA 0.393 4.706 4.320 -0.012 0.000 0.203 192 K C 1.448 177.979 176.600 -0.115 0.000 1.048 192 K CA 1.375 57.594 56.287 -0.113 0.000 0.954 192 K CB -0.365 32.084 32.500 -0.084 0.000 0.737 192 K HN 0.892 nan 8.250 nan 0.000 0.444 193 G N -0.444 108.289 108.800 -0.112 0.000 2.583 193 G HA2 0.363 4.316 3.960 -0.012 0.000 0.214 193 G HA3 0.363 4.316 3.960 -0.012 0.000 0.214 193 G C 0.181 174.978 174.900 -0.171 0.000 2.072 193 G CA 0.306 45.336 45.100 -0.117 0.000 0.745 193 G HN 0.485 nan 8.290 nan 0.000 0.762 194 R N -0.614 119.773 120.500 -0.188 0.000 2.732 194 R HA 0.630 4.963 4.340 -0.012 0.000 0.278 194 R C -1.249 174.824 176.300 -0.377 0.000 0.976 194 R CA -0.234 55.673 56.100 -0.322 0.000 0.963 194 R CB 2.001 32.116 30.300 -0.310 0.000 1.150 194 R HN 0.424 nan 8.270 nan 0.000 0.478 195 T N 1.346 115.501 114.554 -0.665 0.000 2.812 195 T HA 0.624 4.967 4.350 -0.012 0.000 0.294 195 T C -1.749 172.384 174.700 -0.946 0.000 1.159 195 T CA -0.538 61.211 62.100 -0.584 0.000 1.008 195 T CB 0.689 69.289 68.868 -0.446 0.000 1.289 195 T HN 0.567 nan 8.240 nan 0.000 0.514 199 A N 3.300 125.973 122.820 -0.245 0.000 2.488 199 A HA 1.023 5.336 4.320 -0.012 0.000 0.298 199 A C -0.193 177.159 177.584 -0.387 0.000 1.044 199 A CA 0.228 51.914 52.037 -0.584 0.000 0.693 199 A CB 1.762 20.172 19.000 -0.982 0.000 1.272 199 A HN 1.423 nan 8.150 nan 0.000 0.402 200 G N -0.274 108.431 108.800 -0.158 0.000 2.368 200 G HA2 0.529 4.482 3.960 -0.012 0.000 0.269 200 G HA3 0.529 4.482 3.960 -0.012 0.000 0.269 200 G C -0.956 174.148 174.900 0.341 0.000 1.291 200 G CA 0.182 45.400 45.100 0.198 0.000 0.903 200 G HN 1.153 nan 8.290 nan 0.000 0.483 201 T N 2.182 116.920 114.554 0.307 0.000 2.848 201 T HA 0.575 4.918 4.350 -0.012 0.000 0.285 201 T C -1.702 173.211 174.700 0.356 0.000 0.995 201 T CA -0.860 61.428 62.100 0.315 0.000 0.970 201 T CB 2.521 71.554 68.868 0.274 0.000 0.976 201 T HN 0.209 nan 8.240 nan 0.000 0.441 202 P HA -0.164 nan 4.420 nan 0.000 0.217 202 P C 1.110 178.658 177.300 0.413 0.000 1.162 202 P CA 1.292 64.644 63.100 0.419 0.000 0.901 202 P CB 0.268 32.135 31.700 0.278 0.000 0.793 203 E N -2.665 117.771 120.200 0.392 0.000 2.338 203 E HA -0.141 4.202 4.350 -0.012 0.000 0.197 203 E C 1.209 177.977 176.600 0.279 0.000 1.007 203 E CA 0.911 57.521 56.400 0.350 0.000 0.849 203 E CB -0.534 29.384 29.700 0.363 0.000 0.774 203 E HN 0.469 nan 8.360 nan 0.000 0.506 204 Y N -0.464 120.043 120.300 0.345 0.000 2.467 204 Y HA 0.230 4.773 4.550 -0.011 0.000 0.250 204 Y C 0.234 176.359 175.900 0.375 0.000 1.155 204 Y CA -0.413 57.914 58.100 0.379 0.000 1.249 204 Y CB 0.569 39.214 38.460 0.308 0.000 1.146 204 Y HN -0.114 nan 8.280 nan 0.000 0.524 205 L N 1.183 122.604 121.223 0.331 0.000 2.410 205 L HA 0.263 4.596 4.340 -0.012 0.000 0.273 205 L C 0.676 177.420 176.870 -0.210 0.000 1.152 205 L CA -0.587 54.282 54.840 0.047 0.000 0.855 205 L CB 0.498 42.514 42.059 -0.070 0.000 1.129 205 L HN 0.104 nan 8.230 nan 0.000 0.463 206 A N 6.098 128.611 122.820 -0.512 0.000 2.386 206 A HA 0.351 4.664 4.320 -0.012 0.000 0.248 206 A C -1.525 175.506 177.584 -0.922 0.000 1.082 206 A CA -1.195 50.106 52.037 -1.227 0.000 0.789 206 A CB 0.070 18.585 19.000 -0.807 0.000 1.025 206 A HN 0.597 nan 8.150 nan 0.000 0.490 207 P HA -0.217 nan 4.420 nan 0.000 0.216 207 P C 1.223 178.255 177.300 -0.447 0.000 1.153 207 P CA 1.764 64.483 63.100 -0.635 0.000 0.858 207 P CB 0.009 31.366 31.700 -0.572 0.000 0.789 208 E N 0.122 120.071 120.200 -0.419 0.000 2.268 208 E HA -0.129 4.214 4.350 -0.012 0.000 0.195 208 E C 1.998 178.409 176.600 -0.314 0.000 0.995 208 E CA 0.981 57.210 56.400 -0.285 0.000 0.836 208 E CB -1.098 28.483 29.700 -0.199 0.000 0.763 208 E HN 0.291 nan 8.360 nan 0.000 0.491 209 I N 0.997 121.261 120.570 -0.510 0.000 2.202 209 I HA -0.223 3.940 4.170 -0.012 0.000 0.242 209 I C 2.634 178.534 176.117 -0.362 0.000 1.091 209 I CA 0.965 61.910 61.300 -0.592 0.000 1.368 209 I CB -0.301 37.235 38.000 -0.774 0.000 1.058 209 I HN 0.008 nan 8.210 nan 0.000 0.410 210 I N 0.741 121.074 120.570 -0.394 0.000 2.226 210 I HA -0.291 3.872 4.170 -0.012 0.000 0.245 210 I C 2.277 178.257 176.117 -0.228 0.000 1.100 210 I CA 1.438 62.517 61.300 -0.368 0.000 1.374 210 I CB -0.253 37.500 38.000 -0.412 0.000 1.057 210 I HN 0.196 nan 8.210 nan 0.000 0.413 211 L N -0.028 121.078 121.223 -0.195 0.000 2.551 211 L HA -0.039 4.294 4.340 -0.012 0.000 0.228 211 L C 1.011 177.847 176.870 -0.056 0.000 1.153 211 L CA 0.220 54.989 54.840 -0.119 0.000 0.851 211 L CB -0.448 41.540 42.059 -0.119 0.000 0.959 211 L HN 0.250 nan 8.230 nan 0.000 0.451 212 S N -0.133 115.544 115.700 -0.039 0.000 3.587 212 S HA -0.211 4.252 4.470 -0.012 0.000 0.337 212 S C 0.770 175.463 174.600 0.154 0.000 1.119 212 S CA 0.937 59.175 58.200 0.064 0.000 0.976 212 S CB -1.104 62.126 63.200 0.049 0.000 0.922 212 S HN 0.532 nan 8.310 nan 0.000 0.503 213 K N 0.891 121.330 120.400 0.065 0.000 2.537 213 K HA 0.444 4.757 4.320 -0.012 0.000 0.206 213 K C 0.714 177.104 176.600 -0.351 0.000 1.041 213 K CA 0.331 56.665 56.287 0.078 0.000 1.090 213 K CB 1.070 33.593 32.500 0.038 0.000 0.833 213 K HN 0.630 nan 8.250 nan 0.000 0.493 214 G N 1.435 109.876 108.800 -0.599 0.000 2.705 214 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.686 214 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.686 214 G C -1.026 173.575 174.900 -0.499 0.000 1.285 214 G CA -0.653 43.708 45.100 -1.231 0.000 0.800 214 G HN 0.248 nan 8.290 nan 0.000 0.611 215 Y N -0.833 119.118 120.300 -0.582 0.000 2.725 215 Y HA 0.836 5.379 4.550 -0.012 0.000 0.333 215 Y C -0.315 175.398 175.900 -0.311 0.000 1.242 215 Y CA -0.882 57.002 58.100 -0.360 0.000 1.059 215 Y CB 0.721 39.011 38.460 -0.285 0.000 1.306 215 Y HN 1.327 nan 8.280 nan 0.000 0.454 216 N N -1.038 117.635 118.700 -0.045 0.000 3.343 216 N HA 0.354 5.087 4.740 -0.012 0.000 0.330 216 N C -0.489 174.981 175.510 -0.067 0.000 1.560 216 N CA -1.025 51.945 53.050 -0.134 0.000 0.752 216 N CB 0.984 39.388 38.487 -0.139 0.000 1.863 216 N HN 0.650 nan 8.380 nan 0.000 0.636 217 K N -0.716 119.566 120.400 -0.196 0.000 2.442 217 K HA 0.087 4.400 4.320 -0.012 0.000 0.198 217 K C 1.344 177.804 176.600 -0.233 0.000 1.042 217 K CA 0.915 56.979 56.287 -0.373 0.000 0.958 217 K CB -0.354 31.649 32.500 -0.828 0.000 0.766 217 K HN 0.577 nan 8.250 nan 0.000 0.474 218 A N 1.420 124.240 122.820 0.000 0.000 2.125 218 A HA -0.117 4.196 4.320 -0.012 0.000 0.219 218 A C 2.262 179.968 177.584 0.203 0.000 1.156 218 A CA 1.417 53.590 52.037 0.227 0.000 0.671 218 A CB -0.754 18.384 19.000 0.229 0.000 0.794 218 A HN 0.236 nan 8.150 nan 0.000 0.459 219 V N -2.233 117.724 119.914 0.072 0.000 2.594 219 V HA -0.212 3.902 4.120 -0.012 0.000 0.253 219 V C 1.612 177.767 176.094 0.101 0.000 1.069 219 V CA 2.345 64.679 62.300 0.057 0.000 1.082 219 V CB -0.745 31.011 31.823 -0.112 0.000 0.680 219 V HN 0.392 nan 8.190 nan 0.000 0.469 220 D N -0.136 120.200 120.400 -0.108 0.000 2.178 220 D HA -0.104 4.529 4.640 -0.012 0.000 0.202 220 D C 1.795 178.050 176.300 -0.075 0.000 0.974 220 D CA 1.650 55.440 54.000 -0.350 0.000 0.841 220 D CB -0.279 39.853 40.800 -1.114 0.000 0.953 220 D HN 0.749 nan 8.370 nan 0.000 0.478 221 W N 0.354 121.808 121.300 0.255 0.000 2.476 221 W HA -0.031 4.622 4.660 -0.011 0.000 0.281 221 W C 2.358 179.077 176.519 0.332 0.000 1.230 221 W CA -0.435 57.108 57.345 0.329 0.000 1.287 221 W CB -0.382 29.250 29.460 0.286 0.000 1.108 221 W HN 0.034 nan 8.180 nan 0.000 0.567 222 W N 1.708 123.222 121.300 0.357 0.000 2.333 222 W HA -0.277 4.376 4.660 -0.012 0.000 0.316 222 W C 2.100 178.788 176.519 0.282 0.000 1.215 222 W CA 2.676 60.178 57.345 0.262 0.000 1.278 222 W CB -0.980 28.575 29.460 0.157 0.000 1.154 222 W HN -0.085 nan 8.180 nan 0.000 0.486 223 A N 1.415 124.566 122.820 0.550 0.000 1.917 223 A HA -0.249 4.064 4.320 -0.012 0.000 0.219 223 A C 2.279 180.143 177.584 0.468 0.000 1.182 223 A CA 1.830 54.194 52.037 0.544 0.000 0.633 223 A CB -1.365 17.964 19.000 0.547 0.000 0.819 223 A HN 0.436 nan 8.150 nan 0.000 0.448 224 L N -0.604 120.908 121.223 0.482 0.000 2.012 224 L HA -0.190 4.143 4.340 -0.012 0.000 0.210 224 L C 2.556 179.593 176.870 0.279 0.000 1.073 224 L CA 2.049 57.155 54.840 0.443 0.000 0.748 224 L CB -1.031 41.386 42.059 0.597 0.000 0.891 224 L HN 0.481 nan 8.230 nan 0.000 0.431 225 G N -0.969 107.926 108.800 0.158 0.000 2.440 225 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.218 225 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.218 225 G C 1.563 176.430 174.900 -0.054 0.000 1.154 225 G CA 0.970 46.063 45.100 -0.011 0.000 0.767 225 G HN 0.338 nan 8.290 nan 0.000 0.552 226 V N 0.688 120.526 119.914 -0.127 0.000 2.358 226 V HA -0.124 3.989 4.120 -0.012 0.000 0.246 226 V C 2.661 178.772 176.094 0.030 0.000 1.047 226 V CA 1.595 63.771 62.300 -0.207 0.000 1.035 226 V CB -0.534 31.016 31.823 -0.455 0.000 0.658 226 V HN 0.350 nan 8.190 nan 0.000 0.452 227 L N -0.109 121.316 121.223 0.337 0.000 2.017 227 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 227 L C 2.184 179.205 176.870 0.251 0.000 1.073 227 L CA 1.941 57.042 54.840 0.434 0.000 0.745 227 L CB -0.392 41.925 42.059 0.429 0.000 0.894 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 I N -1.962 118.714 120.570 0.177 0.000 2.202 228 I HA -0.313 3.850 4.170 -0.012 0.000 0.242 228 I C 2.333 178.443 176.117 -0.013 0.000 1.091 228 I CA 1.396 62.735 61.300 0.066 0.000 1.368 228 I CB -0.488 37.476 38.000 -0.061 0.000 1.058 228 I HN 0.310 nan 8.210 nan 0.000 0.410 229 Y N 1.778 122.024 120.300 -0.091 0.000 2.081 229 Y HA -0.375 4.168 4.550 -0.012 0.000 0.280 229 Y C 2.636 178.519 175.900 -0.028 0.000 1.163 229 Y CA 2.343 60.434 58.100 -0.016 0.000 1.135 229 Y CB -0.377 38.060 38.460 -0.038 0.000 0.970 229 Y HN 0.182 nan 8.280 nan 0.000 0.498 230 E N -0.497 119.854 120.200 0.251 0.000 2.085 230 E HA -0.255 4.088 4.350 -0.012 0.000 0.194 230 E C 2.196 178.771 176.600 -0.042 0.000 0.994 230 E CA 1.657 58.129 56.400 0.121 0.000 0.801 230 E CB -0.230 29.576 29.700 0.175 0.000 0.743 230 E HN 0.566 nan 8.360 nan 0.000 0.453 231 M N -0.079 119.514 119.600 -0.013 0.000 2.117 231 M HA -0.150 4.323 4.480 -0.012 0.000 0.262 231 M C 2.399 178.608 176.300 -0.152 0.000 1.065 231 M CA 1.629 56.858 55.300 -0.117 0.000 1.114 231 M CB -0.099 32.619 32.600 0.196 0.000 1.361 231 M HN 0.211 nan 8.290 nan 0.000 0.408 232 A N -0.324 122.434 122.820 -0.104 0.000 1.935 232 A HA 0.185 4.498 4.320 -0.012 0.000 0.214 232 A C 2.241 179.881 177.584 0.093 0.000 1.178 232 A CA 1.437 53.410 52.037 -0.106 0.000 0.640 232 A CB -0.550 18.127 19.000 -0.537 0.000 0.825 232 A HN 0.464 nan 8.150 nan 0.000 0.447 233 A N -2.156 120.642 122.820 -0.037 0.000 1.943 233 A HA 0.413 4.726 4.320 -0.012 0.000 0.213 233 A C 1.983 179.354 177.584 -0.356 0.000 1.181 233 A CA 1.477 53.349 52.037 -0.275 0.000 0.653 233 A CB -0.570 17.835 19.000 -0.991 0.000 0.833 233 A HN 1.771 nan 8.150 nan 0.000 0.451 234 G N -2.530 106.091 108.800 -0.298 0.000 2.194 234 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.236 234 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.236 234 G C 0.087 174.947 174.900 -0.066 0.000 0.987 234 G CA 0.546 45.525 45.100 -0.202 0.000 0.635 234 G HN 1.527 nan 8.290 nan 0.000 0.520 235 Y N -1.396 118.900 120.300 -0.007 0.000 2.562 235 Y HA 0.812 5.355 4.550 -0.012 0.000 0.345 235 Y C -2.809 173.165 175.900 0.123 0.000 1.045 235 Y CA -2.826 55.271 58.100 -0.004 0.000 1.028 235 Y CB 1.014 39.443 38.460 -0.052 0.000 1.297 235 Y HN 0.074 nan 8.280 nan 0.000 0.463 236 P HA 0.179 nan 4.420 nan 0.000 0.274 236 P C -2.258 174.923 177.300 -0.198 0.000 1.246 236 P CA -1.677 61.447 63.100 0.041 0.000 0.795 236 P CB 1.361 33.080 31.700 0.032 0.000 1.006 237 P HA 0.019 nan 4.420 nan 0.000 0.222 237 P C -0.239 176.441 177.300 -1.034 0.000 1.153 237 P CA 1.219 63.401 63.100 -1.530 0.000 0.798 237 P CB 0.100 30.459 31.700 -2.236 0.000 0.796 238 F N -0.152 119.720 119.950 -0.130 0.000 2.499 238 F HA 0.535 5.055 4.527 -0.012 0.000 0.333 238 F C -0.249 175.627 175.800 0.126 0.000 1.138 238 F CA -1.112 56.886 58.000 -0.004 0.000 0.945 238 F CB 1.479 40.490 39.000 0.018 0.000 1.181 238 F HN -0.253 nan 8.300 nan 0.000 0.435 239 F N 2.401 122.411 119.950 0.100 0.000 2.628 239 F HA 0.845 5.365 4.527 -0.012 0.000 0.309 239 F C -1.436 174.374 175.800 0.017 0.000 1.108 239 F CA -0.552 57.479 58.000 0.052 0.000 0.971 239 F CB 1.514 40.538 39.000 0.039 0.000 1.279 239 F HN 0.644 nan 8.300 nan 0.000 0.441 240 A N 3.725 125.937 122.820 -1.013 0.000 2.599 240 A HA 0.424 4.737 4.320 -0.012 0.000 0.290 240 A C -0.604 176.400 177.584 -0.965 0.000 1.101 240 A CA -0.564 51.040 52.037 -0.722 0.000 0.674 240 A CB 1.015 19.812 19.000 -0.339 0.000 1.277 240 A HN 0.668 nan 8.150 nan 0.000 0.419 241 D N 0.249 120.364 120.400 -0.475 0.000 2.219 241 D HA -0.012 4.621 4.640 -0.012 0.000 0.205 241 D C 0.187 176.339 176.300 -0.247 0.000 0.970 241 D CA 1.477 55.302 54.000 -0.292 0.000 0.851 241 D CB 0.277 41.011 40.800 -0.111 0.000 0.943 241 D HN 0.534 nan 8.370 nan 0.000 0.488 242 Q N -0.393 119.254 119.800 -0.256 0.000 2.337 242 Q HA 0.217 4.550 4.340 -0.012 0.000 0.266 242 Q C -1.870 173.953 176.000 -0.295 0.000 1.023 242 Q CA -1.903 53.775 55.803 -0.209 0.000 0.829 242 Q CB 2.509 31.159 28.738 -0.147 0.000 1.306 242 Q HN -0.183 nan 8.270 nan 0.000 0.449 243 P HA -0.227 nan 4.420 nan 0.000 0.216 243 P C 1.058 177.906 177.300 -0.753 0.000 1.154 243 P CA 1.148 63.931 63.100 -0.529 0.000 0.865 243 P CB 0.199 31.722 31.700 -0.296 0.000 0.789 244 I N -0.688 119.675 120.570 -0.346 0.000 2.286 244 I HA -0.248 3.915 4.170 -0.012 0.000 0.248 244 I C 2.121 178.131 176.117 -0.179 0.000 1.115 244 I CA 1.719 62.917 61.300 -0.170 0.000 1.392 244 I CB -0.600 37.378 38.000 -0.037 0.000 1.065 244 I HN -0.066 nan 8.210 nan 0.000 0.418 245 Q N -0.120 119.555 119.800 -0.207 0.000 2.167 245 Q HA -0.116 4.217 4.340 -0.012 0.000 0.202 245 Q C 2.275 178.166 176.000 -0.182 0.000 0.970 245 Q CA 1.560 57.266 55.803 -0.161 0.000 0.855 245 Q CB -0.112 28.533 28.738 -0.155 0.000 0.911 245 Q HN 0.551 nan 8.270 nan 0.000 0.438 246 I N -0.245 120.139 120.570 -0.310 0.000 2.179 246 I HA -0.282 3.881 4.170 -0.012 0.000 0.242 246 I C 1.711 177.756 176.117 -0.120 0.000 1.088 246 I CA 1.168 62.321 61.300 -0.245 0.000 1.357 246 I CB -0.359 37.436 38.000 -0.341 0.000 1.051 246 I HN 0.187 nan 8.210 nan 0.000 0.409 247 Y N 1.256 121.507 120.300 -0.081 0.000 2.242 247 Y HA -0.177 4.366 4.550 -0.012 0.000 0.291 247 Y C 2.518 178.338 175.900 -0.134 0.000 1.137 247 Y CA 0.600 58.631 58.100 -0.115 0.000 1.181 247 Y CB -1.134 37.269 38.460 -0.095 0.000 0.989 247 Y HN 0.236 nan 8.280 nan 0.000 0.527 248 E N 0.391 120.605 120.200 0.023 0.000 2.070 248 E HA -0.235 4.108 4.350 -0.012 0.000 0.197 248 E C 2.075 178.643 176.600 -0.054 0.000 1.004 248 E CA 1.655 58.042 56.400 -0.022 0.000 0.805 248 E CB -0.154 29.529 29.700 -0.028 0.000 0.744 248 E HN 0.462 nan 8.360 nan 0.000 0.451 249 K N 0.350 120.716 120.400 -0.056 0.000 2.025 249 K HA -0.112 4.201 4.320 -0.012 0.000 0.207 249 K C 2.192 178.607 176.600 -0.309 0.000 1.049 249 K CA 1.060 57.319 56.287 -0.047 0.000 0.933 249 K CB -0.132 32.430 32.500 0.104 0.000 0.714 249 K HN 0.100 nan 8.250 nan 0.000 0.438 250 I N 1.049 121.334 120.570 -0.476 0.000 2.163 250 I HA -0.287 3.877 4.170 -0.012 0.000 0.243 250 I C 2.394 178.241 176.117 -0.450 0.000 1.085 250 I CA 1.329 62.165 61.300 -0.773 0.000 1.347 250 I CB -0.472 37.283 38.000 -0.409 0.000 1.044 250 I HN 0.053 nan 8.210 nan 0.000 0.408 251 V N -1.426 118.327 119.914 -0.268 0.000 2.548 251 V HA -0.175 3.938 4.120 -0.012 0.000 0.249 251 V C 2.558 178.577 176.094 -0.126 0.000 1.055 251 V CA 1.790 63.969 62.300 -0.201 0.000 1.065 251 V CB -0.997 30.737 31.823 -0.148 0.000 0.681 251 V HN 0.543 nan 8.190 nan 0.000 0.462 252 S N 1.402 117.044 115.700 -0.098 0.000 2.368 252 S HA 0.068 4.531 4.470 -0.012 0.000 0.225 252 S C 2.046 176.644 174.600 -0.004 0.000 1.030 252 S CA 1.659 59.836 58.200 -0.038 0.000 0.999 252 S CB -1.090 62.102 63.200 -0.014 0.000 0.844 252 S HN 2.062 nan 8.310 nan 0.000 0.459 253 G N 1.221 110.004 108.800 -0.028 0.000 2.168 253 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.257 253 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.257 253 G C 0.050 175.091 174.900 0.234 0.000 0.997 253 G CA 0.465 45.641 45.100 0.126 0.000 0.708 253 G HN 0.627 nan 8.290 nan 0.000 0.520 254 K N 0.654 121.161 120.400 0.177 0.000 2.121 254 K HA 0.378 4.691 4.320 -0.012 0.000 0.235 254 K C 0.732 177.378 176.600 0.077 0.000 1.200 254 K CA -0.198 56.153 56.287 0.108 0.000 1.115 254 K CB 0.803 33.339 32.500 0.060 0.000 1.474 254 K HN 0.236 nan 8.250 nan 0.000 0.295 255 V N 2.583 122.497 119.914 -0.001 0.000 2.775 255 V HA 0.234 4.347 4.120 -0.012 0.000 0.299 255 V C -0.150 175.648 176.094 -0.494 0.000 1.062 255 V CA -0.269 61.848 62.300 -0.305 0.000 1.063 255 V CB 0.778 32.329 31.823 -0.454 0.000 0.994 255 V HN 0.593 nan 8.190 nan 0.000 0.483 256 R N 4.914 125.076 120.500 -0.564 0.000 2.686 256 R HA 0.493 4.826 4.340 -0.012 0.000 0.286 256 R C -1.668 174.314 176.300 -0.530 0.000 0.969 256 R CA -0.384 55.431 56.100 -0.475 0.000 0.898 256 R CB 2.172 32.351 30.300 -0.201 0.000 1.183 256 R HN 0.645 nan 8.270 nan 0.000 0.456 257 F N 2.059 121.931 119.950 -0.130 0.000 2.450 257 F HA 0.410 4.930 4.527 -0.012 0.000 0.332 257 F C -1.542 173.938 175.800 -0.533 0.000 1.093 257 F CA -2.338 55.407 58.000 -0.425 0.000 1.003 257 F CB 1.104 39.892 39.000 -0.353 0.000 1.151 257 F HN 0.216 nan 8.300 nan 0.000 0.474 258 P HA 0.033 nan 4.420 nan 0.000 0.269 258 P C 0.534 177.570 177.300 -0.440 0.000 1.215 258 P CA -0.102 62.671 63.100 -0.545 0.000 0.780 258 P CB 0.790 32.026 31.700 -0.773 0.000 0.898 259 S N 0.960 116.563 115.700 -0.161 0.000 2.447 259 S HA -0.215 4.248 4.470 -0.012 0.000 0.233 259 S C 1.518 176.110 174.600 -0.014 0.000 1.006 259 S CA 1.267 59.432 58.200 -0.060 0.000 0.957 259 S CB -1.320 61.884 63.200 0.007 0.000 0.773 259 S HN 0.723 nan 8.310 nan 0.000 0.507 260 H N -0.990 118.089 119.070 0.015 0.000 2.547 260 H HA 0.352 4.901 4.556 -0.012 0.000 0.272 260 H C -0.081 175.359 175.328 0.187 0.000 0.989 260 H CA -0.323 55.774 56.048 0.081 0.000 1.214 260 H CB -0.557 29.249 29.762 0.073 0.000 1.389 260 H HN 0.275 nan 8.280 nan 0.000 0.577 261 F N 3.145 122.802 119.950 -0.487 0.000 2.538 261 F HA 0.100 4.620 4.527 -0.012 0.000 0.371 261 F C 1.006 176.674 175.800 -0.220 0.000 1.087 261 F CA -0.827 56.941 58.000 -0.387 0.000 1.250 261 F CB 0.265 38.969 39.000 -0.494 0.000 1.110 261 F HN 0.300 nan 8.300 nan 0.000 0.570 262 S N 1.542 117.226 115.700 -0.027 0.000 2.576 262 S HA 0.049 4.512 4.470 -0.012 0.000 0.272 262 S C 1.285 175.842 174.600 -0.072 0.000 1.352 262 S CA -0.294 57.897 58.200 -0.016 0.000 1.021 262 S CB 0.820 64.043 63.200 0.039 0.000 0.887 262 S HN 0.568 nan 8.310 nan 0.000 0.542 263 S N 1.386 117.063 115.700 -0.039 0.000 2.374 263 S HA -0.150 4.313 4.470 -0.012 0.000 0.227 263 S C 1.421 175.981 174.600 -0.066 0.000 1.037 263 S CA 1.648 59.815 58.200 -0.056 0.000 1.024 263 S CB -0.681 62.508 63.200 -0.019 0.000 0.861 263 S HN 0.806 nan 8.310 nan 0.000 0.456 264 D N 1.058 121.460 120.400 0.004 0.000 2.097 264 D HA -0.066 4.567 4.640 -0.012 0.000 0.195 264 D C 1.938 178.202 176.300 -0.061 0.000 0.989 264 D CA 0.631 54.693 54.000 0.104 0.000 0.827 264 D CB -0.532 40.417 40.800 0.248 0.000 0.966 264 D HN 0.212 nan 8.370 nan 0.000 0.456 265 L N 1.497 122.506 121.223 -0.356 0.000 2.012 265 L HA -0.183 4.150 4.340 -0.012 0.000 0.210 265 L C 1.938 178.369 176.870 -0.731 0.000 1.073 265 L CA 1.847 56.125 54.840 -0.937 0.000 0.748 265 L CB -0.439 40.983 42.059 -1.062 0.000 0.891 265 L HN -0.113 nan 8.230 nan 0.000 0.431 266 K N -0.629 119.409 120.400 -0.603 0.000 2.032 266 K HA -0.250 4.063 4.320 -0.012 0.000 0.209 266 K C 1.921 178.211 176.600 -0.516 0.000 1.048 266 K CA 1.861 57.644 56.287 -0.840 0.000 0.927 266 K CB -0.412 31.641 32.500 -0.746 0.000 0.712 266 K HN 0.465 nan 8.250 nan 0.000 0.441 267 D N 0.739 120.976 120.400 -0.271 0.000 2.117 267 D HA -0.175 4.458 4.640 -0.012 0.000 0.197 267 D C 1.835 178.007 176.300 -0.212 0.000 0.987 267 D CA 0.657 54.586 54.000 -0.119 0.000 0.829 267 D CB 0.032 40.866 40.800 0.056 0.000 0.961 267 D HN -0.008 nan 8.370 nan 0.000 0.460 268 L N 0.266 121.250 121.223 -0.399 0.000 2.012 268 L HA -0.088 4.245 4.340 -0.012 0.000 0.210 268 L C 2.055 178.668 176.870 -0.429 0.000 1.073 268 L CA 1.615 56.038 54.840 -0.696 0.000 0.748 268 L CB -0.629 40.928 42.059 -0.836 0.000 0.891 268 L HN 0.229 nan 8.230 nan 0.000 0.431 269 L N -1.134 119.862 121.223 -0.377 0.000 2.093 269 L HA -0.150 4.183 4.340 -0.012 0.000 0.208 269 L C 2.731 179.588 176.870 -0.021 0.000 1.085 269 L CA 0.950 55.688 54.840 -0.170 0.000 0.755 269 L CB -0.478 41.541 42.059 -0.066 0.000 0.904 269 L HN 0.236 nan 8.230 nan 0.000 0.435 270 R N 0.241 120.734 120.500 -0.011 0.000 2.105 270 R HA -0.171 4.162 4.340 -0.012 0.000 0.239 270 R C 1.810 178.086 176.300 -0.039 0.000 1.135 270 R CA 1.850 57.990 56.100 0.066 0.000 0.967 270 R CB -0.356 29.975 30.300 0.052 0.000 0.861 270 R HN 0.465 nan 8.270 nan 0.000 0.442 271 N N -0.253 118.321 118.700 -0.210 0.000 2.416 271 N HA 0.019 4.752 4.740 -0.012 0.000 0.177 271 N C 1.467 176.915 175.510 -0.102 0.000 1.036 271 N CA 0.417 53.275 53.050 -0.321 0.000 0.901 271 N CB 0.244 38.094 38.487 -1.061 0.000 0.976 271 N HN 0.096 nan 8.380 nan 0.000 0.444 272 L N -0.037 121.147 121.223 -0.065 0.000 2.127 272 L HA 0.100 4.433 4.340 -0.012 0.000 0.203 272 L C 0.729 177.616 176.870 0.028 0.000 1.080 272 L CA 0.608 55.495 54.840 0.078 0.000 0.768 272 L CB -0.042 42.059 42.059 0.071 0.000 0.924 272 L HN 0.136 nan 8.230 nan 0.000 0.444 273 L N 0.970 122.118 121.223 -0.125 0.000 2.939 273 L HA 0.096 4.429 4.340 -0.012 0.000 0.239 273 L C 0.218 177.176 176.870 0.146 0.000 1.325 273 L CA -0.331 54.289 54.840 -0.366 0.000 1.170 273 L CB -0.434 41.385 42.059 -0.400 0.000 1.538 273 L HN 0.174 nan 8.230 nan 0.000 0.452 274 Q N 0.651 120.624 119.800 0.290 0.000 2.314 274 Q HA 0.109 4.442 4.340 -0.012 0.000 0.257 274 Q C 0.887 177.132 176.000 0.408 0.000 0.975 274 Q CA -0.166 55.812 55.803 0.291 0.000 0.933 274 Q CB 1.670 30.527 28.738 0.198 0.000 1.195 274 Q HN 0.256 nan 8.270 nan 0.000 0.426 275 V N 0.704 120.808 119.914 0.317 0.000 2.626 275 V HA -0.014 4.099 4.120 -0.012 0.000 0.252 275 V C 0.642 176.773 176.094 0.062 0.000 1.067 275 V CA 1.485 63.882 62.300 0.162 0.000 1.081 275 V CB -0.377 31.485 31.823 0.066 0.000 0.686 275 V HN 0.743 nan 8.190 nan 0.000 0.468 276 D N 1.936 122.390 120.400 0.090 0.000 2.365 276 D HA 0.138 4.771 4.640 -0.012 0.000 0.237 276 D C 1.347 177.700 176.300 0.088 0.000 1.190 276 D CA -0.413 53.622 54.000 0.059 0.000 0.867 276 D CB 1.293 42.127 40.800 0.057 0.000 1.050 276 D HN 0.274 nan 8.370 nan 0.000 0.491 277 L N 3.417 124.678 121.223 0.062 0.000 2.187 277 L HA -0.128 4.206 4.340 -0.012 0.000 0.213 277 L C 1.592 178.519 176.870 0.096 0.000 1.100 277 L CA 2.185 57.080 54.840 0.092 0.000 0.765 277 L CB -2.690 39.397 42.059 0.047 0.000 0.904 277 L HN 0.464 nan 8.230 nan 0.000 0.437 278 T N -2.843 111.751 114.554 0.066 0.000 3.072 278 T HA -0.068 4.275 4.350 -0.012 0.000 0.266 278 T C 1.530 176.279 174.700 0.081 0.000 1.127 278 T CA 1.015 63.150 62.100 0.059 0.000 1.107 278 T CB -0.234 68.656 68.868 0.036 0.000 0.910 278 T HN 0.545 nan 8.240 nan 0.000 0.513 279 K N -0.077 120.387 120.400 0.106 0.000 2.402 279 K HA 0.287 4.600 4.320 -0.012 0.000 0.204 279 K C 0.723 177.437 176.600 0.190 0.000 1.056 279 K CA -0.423 55.942 56.287 0.130 0.000 1.069 279 K CB 0.735 33.300 32.500 0.110 0.000 0.888 279 K HN 0.217 nan 8.250 nan 0.000 0.546 280 R N 0.993 121.615 120.500 0.204 0.000 2.410 280 R HA 0.149 4.482 4.340 -0.012 0.000 0.288 280 R C -0.688 175.804 176.300 0.319 0.000 1.051 280 R CA -0.522 55.739 56.100 0.267 0.000 1.021 280 R CB 0.397 30.869 30.300 0.287 0.000 1.032 280 R HN -0.202 nan 8.270 nan 0.000 0.481 281 F N 2.506 122.482 119.950 0.042 0.000 2.607 281 F HA 0.146 4.666 4.527 -0.012 0.000 0.374 281 F C 1.659 177.327 175.800 -0.220 0.000 1.104 281 F CA 1.568 59.533 58.000 -0.059 0.000 1.296 281 F CB 1.028 40.001 39.000 -0.045 0.000 1.085 281 F HN 0.890 nan 8.300 nan 0.000 0.584 282 G N 2.946 111.518 108.800 -0.380 0.000 2.254 282 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.225 282 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.225 282 G C 0.835 175.589 174.900 -0.244 0.000 1.003 282 G CA 0.314 44.898 45.100 -0.860 0.000 0.622 282 G HN 0.646 nan 8.290 nan 0.000 0.507 283 N N 0.135 118.816 118.700 -0.033 0.000 2.235 283 N HA 0.445 5.178 4.740 -0.012 0.000 0.231 283 N C 0.775 176.298 175.510 0.022 0.000 1.177 283 N CA -0.070 53.023 53.050 0.072 0.000 0.874 283 N CB 0.091 38.671 38.487 0.155 0.000 1.097 283 N HN 0.527 nan 8.380 nan 0.000 0.518 284 L N -0.300 120.898 121.223 -0.042 0.000 2.578 284 L HA 0.385 4.718 4.340 -0.012 0.000 0.259 284 L C 1.819 178.651 176.870 -0.063 0.000 1.082 284 L CA -0.822 53.992 54.840 -0.043 0.000 0.843 284 L CB 0.321 42.339 42.059 -0.069 0.000 1.535 284 L HN -0.086 nan 8.230 nan 0.000 0.510 285 K N 0.426 120.792 120.400 -0.057 0.000 2.059 285 K HA -0.187 4.127 4.320 -0.012 0.000 0.212 285 K C 1.051 177.608 176.600 -0.072 0.000 1.050 285 K CA 2.395 58.651 56.287 -0.052 0.000 0.927 285 K CB -0.096 32.379 32.500 -0.043 0.000 0.714 285 K HN 0.559 nan 8.250 nan 0.000 0.447 286 N N -0.289 118.344 118.700 -0.112 0.000 2.268 286 N HA 0.113 4.847 4.740 -0.012 0.000 0.204 286 N C 0.508 175.922 175.510 -0.160 0.000 1.124 286 N CA 0.081 53.055 53.050 -0.126 0.000 0.838 286 N CB 0.986 39.391 38.487 -0.138 0.000 0.994 286 N HN 0.421 nan 8.380 nan 0.000 0.489 287 G N 1.012 109.717 108.800 -0.158 0.000 2.672 287 G HA2 -0.418 3.535 3.960 -0.012 0.000 0.324 287 G HA3 -0.418 3.535 3.960 -0.012 0.000 0.324 287 G C 0.950 175.673 174.900 -0.295 0.000 1.286 287 G CA 0.452 45.454 45.100 -0.163 0.000 1.004 287 G HN 0.204 nan 8.290 nan 0.000 0.548 288 V N 1.914 121.672 119.914 -0.261 0.000 2.720 288 V HA -0.110 4.003 4.120 -0.012 0.000 0.256 288 V C 2.528 178.389 176.094 -0.388 0.000 1.082 288 V CA 2.747 64.805 62.300 -0.403 0.000 1.101 288 V CB -0.667 31.031 31.823 -0.209 0.000 0.693 288 V HN 0.625 nan 8.190 nan 0.000 0.479 289 N N 0.590 119.109 118.700 -0.301 0.000 2.309 289 N HA -0.131 4.602 4.740 -0.012 0.000 0.182 289 N C 1.370 176.725 175.510 -0.258 0.000 1.018 289 N CA 1.520 54.406 53.050 -0.273 0.000 0.876 289 N CB -0.371 37.997 38.487 -0.198 0.000 0.972 289 N HN 0.538 nan 8.380 nan 0.000 0.434 290 D N 0.818 121.006 120.400 -0.354 0.000 2.178 290 D HA -0.032 4.601 4.640 -0.012 0.000 0.201 290 D C 2.034 178.185 176.300 -0.250 0.000 0.980 290 D CA 0.498 54.207 54.000 -0.485 0.000 0.842 290 D CB -0.008 40.177 40.800 -1.026 0.000 0.948 290 D HN 0.338 nan 8.370 nan 0.000 0.472 291 I N 0.474 120.915 120.570 -0.214 0.000 2.277 291 I HA -0.168 3.995 4.170 -0.012 0.000 0.243 291 I C 2.129 178.295 176.117 0.082 0.000 1.094 291 I CA 0.834 62.158 61.300 0.041 0.000 1.393 291 I CB -0.058 37.847 38.000 -0.159 0.000 1.078 291 I HN -0.138 nan 8.210 nan 0.000 0.417 292 K N 0.767 121.023 120.400 -0.240 0.000 2.147 292 K HA -0.090 4.223 4.320 -0.012 0.000 0.205 292 K C 1.259 177.936 176.600 0.127 0.000 1.049 292 K CA 1.055 57.139 56.287 -0.337 0.000 0.936 292 K CB -0.140 31.775 32.500 -0.976 0.000 0.722 292 K HN 0.255 nan 8.250 nan 0.000 0.446 293 N N 0.316 119.071 118.700 0.091 0.000 2.322 293 N HA -0.071 4.662 4.740 -0.012 0.000 0.194 293 N C -0.146 175.517 175.510 0.254 0.000 1.126 293 N CA 0.234 53.379 53.050 0.158 0.000 0.845 293 N CB 0.002 38.516 38.487 0.044 0.000 0.976 293 N HN 0.241 nan 8.380 nan 0.000 0.475 294 H N 1.818 121.077 119.070 0.315 0.000 2.732 294 H HA 0.077 4.626 4.556 -0.011 0.000 0.351 294 H C 0.920 176.447 175.328 0.331 0.000 1.090 294 H CA 0.545 56.811 56.048 0.363 0.000 1.431 294 H CB 1.110 31.169 29.762 0.494 0.000 1.447 294 H HN -0.058 nan 8.280 nan 0.000 0.582 295 K N 2.973 123.326 120.400 -0.078 0.000 2.144 295 K HA -0.250 4.063 4.320 -0.012 0.000 0.209 295 K C 1.855 178.601 176.600 0.244 0.000 1.047 295 K CA 1.916 58.234 56.287 0.051 0.000 0.927 295 K CB -0.162 32.291 32.500 -0.078 0.000 0.716 295 K HN 0.626 nan 8.250 nan 0.000 0.454 296 W N 0.246 121.721 121.300 0.291 0.000 2.392 296 W HA -0.119 4.534 4.660 -0.012 0.000 0.279 296 W C 0.910 177.348 176.519 -0.135 0.000 1.225 296 W CA 1.072 58.424 57.345 0.012 0.000 1.233 296 W CB -0.045 29.329 29.460 -0.142 0.000 1.122 296 W HN -0.068 nan 8.180 nan 0.000 0.561 297 F N -0.022 120.069 119.950 0.235 0.000 2.645 297 F HA 0.295 4.815 4.527 -0.012 0.000 0.300 297 F C 2.031 177.846 175.800 0.024 0.000 1.115 297 F CA 0.394 58.429 58.000 0.059 0.000 1.355 297 F CB -0.925 38.300 39.000 0.375 0.000 1.026 297 F HN -0.074 nan 8.300 nan 0.000 0.536 298 A N -0.048 122.863 122.820 0.151 0.000 1.940 298 A HA -0.217 4.096 4.320 -0.012 0.000 0.219 298 A C 2.287 179.882 177.584 0.018 0.000 1.176 298 A CA 2.283 54.380 52.037 0.099 0.000 0.631 298 A CB -1.166 17.866 19.000 0.053 0.000 0.814 298 A HN 0.368 nan 8.150 nan 0.000 0.446 299 T N -3.228 111.285 114.554 -0.068 0.000 3.148 299 T HA 0.114 4.457 4.350 -0.012 0.000 0.253 299 T C 0.505 175.112 174.700 -0.155 0.000 1.134 299 T CA 0.743 62.776 62.100 -0.110 0.000 1.051 299 T CB -0.591 68.185 68.868 -0.153 0.000 0.959 299 T HN 0.192 nan 8.240 nan 0.000 0.525 300 T N 3.470 117.907 114.554 -0.194 0.000 2.749 300 T HA 0.224 4.567 4.350 -0.012 0.000 0.295 300 T C -0.448 173.986 174.700 -0.444 0.000 0.936 300 T CA -0.479 61.367 62.100 -0.422 0.000 1.060 300 T CB 0.933 69.359 68.868 -0.736 0.000 0.904 300 T HN 0.201 nan 8.240 nan 0.000 0.500 301 D N 2.440 122.662 120.400 -0.297 0.000 2.422 301 D HA 0.126 4.759 4.640 -0.012 0.000 0.227 301 D C 0.281 176.495 176.300 -0.144 0.000 1.190 301 D CA -0.669 53.246 54.000 -0.141 0.000 0.905 301 D CB 0.337 41.106 40.800 -0.051 0.000 1.034 301 D HN 0.595 nan 8.370 nan 0.000 0.507 302 W N 3.230 124.551 121.300 0.034 0.000 2.388 302 W HA -0.054 4.599 4.660 -0.012 0.000 0.294 302 W C 2.140 178.702 176.519 0.071 0.000 1.212 302 W CA 0.156 57.523 57.345 0.036 0.000 1.271 302 W CB -0.176 29.281 29.460 -0.005 0.000 1.126 302 W HN 0.441 nan 8.180 nan 0.000 0.535 303 I N 0.029 120.752 120.570 0.255 0.000 2.252 303 I HA -0.245 3.918 4.170 -0.012 0.000 0.245 303 I C 2.570 178.796 176.117 0.181 0.000 1.102 303 I CA 1.267 62.677 61.300 0.183 0.000 1.385 303 I CB -1.087 36.977 38.000 0.106 0.000 1.064 303 I HN -0.058 nan 8.210 nan 0.000 0.414 304 A N 1.195 124.089 122.820 0.123 0.000 1.972 304 A HA -0.151 4.162 4.320 -0.012 0.000 0.219 304 A C 2.289 179.958 177.584 0.141 0.000 1.169 304 A CA 1.285 53.380 52.037 0.098 0.000 0.635 304 A CB -0.542 18.492 19.000 0.057 0.000 0.810 304 A HN 0.312 nan 8.150 nan 0.000 0.446 305 I N -1.679 118.992 120.570 0.169 0.000 2.202 305 I HA -0.212 3.951 4.170 -0.012 0.000 0.242 305 I C 2.417 178.756 176.117 0.371 0.000 1.091 305 I CA 1.659 63.107 61.300 0.248 0.000 1.368 305 I CB -1.363 36.700 38.000 0.105 0.000 1.058 305 I HN 0.613 nan 8.210 nan 0.000 0.410 306 Y N 2.188 122.618 120.300 0.216 0.000 2.165 306 Y HA -0.258 4.285 4.550 -0.011 0.000 0.286 306 Y C 2.515 178.346 175.900 -0.116 0.000 1.155 306 Y CA 1.723 59.871 58.100 0.082 0.000 1.164 306 Y CB -0.218 38.226 38.460 -0.027 0.000 0.978 306 Y HN 0.232 nan 8.280 nan 0.000 0.513 307 Q N 0.331 120.074 119.800 -0.096 0.000 2.482 307 Q HA 0.026 4.359 4.340 -0.012 0.000 0.209 307 Q C 0.011 175.867 176.000 -0.241 0.000 0.961 307 Q CA 0.486 56.158 55.803 -0.219 0.000 0.945 307 Q CB 0.106 28.827 28.738 -0.029 0.000 1.012 307 Q HN 0.432 nan 8.270 nan 0.000 0.515 308 R N -0.349 120.027 120.500 -0.207 0.000 3.531 308 R HA -0.212 4.121 4.340 -0.012 0.000 0.280 308 R C 0.165 176.387 176.300 -0.130 0.000 1.130 308 R CA 0.693 56.553 56.100 -0.400 0.000 0.757 308 R CB -1.445 28.400 30.300 -0.759 0.000 1.218 308 R HN 0.202 nan 8.270 nan 0.000 0.454 309 K N -0.101 120.322 120.400 0.038 0.000 2.353 309 K HA 0.143 4.456 4.320 -0.012 0.000 0.195 309 K C 0.436 177.106 176.600 0.117 0.000 1.031 309 K CA 0.165 56.484 56.287 0.053 0.000 1.079 309 K CB 0.901 33.415 32.500 0.023 0.000 0.857 309 K HN -0.048 nan 8.250 nan 0.000 0.535 310 V N 2.573 122.630 119.914 0.238 0.000 2.555 310 V HA 0.023 4.136 4.120 -0.012 0.000 0.286 310 V C 0.395 176.575 176.094 0.143 0.000 1.044 310 V CA -0.442 61.969 62.300 0.184 0.000 1.026 310 V CB 1.082 33.052 31.823 0.245 0.000 0.981 310 V HN 0.212 nan 8.190 nan 0.000 0.480 311 E N 3.011 123.181 120.200 -0.052 0.000 2.480 311 E HA 0.302 4.646 4.350 -0.012 0.000 0.258 311 E C 0.257 176.578 176.600 -0.464 0.000 0.984 311 E CA -0.213 56.085 56.400 -0.170 0.000 0.930 311 E CB 0.595 30.186 29.700 -0.182 0.000 0.936 311 E HN 0.878 nan 8.360 nan 0.000 0.466 312 A N 6.208 128.728 122.820 -0.500 0.000 2.401 312 A HA 0.213 4.527 4.320 -0.012 0.000 0.259 312 A C -1.454 175.652 177.584 -0.797 0.000 1.103 312 A CA -1.155 50.302 52.037 -0.967 0.000 0.789 312 A CB 0.278 18.980 19.000 -0.497 0.000 1.035 312 A HN 0.672 nan 8.150 nan 0.000 0.491 313 P HA -0.011 nan 4.420 nan 0.000 0.226 313 P C -0.203 176.799 177.300 -0.497 0.000 1.153 313 P CA 1.099 63.733 63.100 -0.778 0.000 0.777 313 P CB -0.001 31.019 31.700 -1.134 0.000 0.794 314 F N 0.098 119.702 119.950 -0.577 0.000 2.605 314 F HA 0.508 5.028 4.527 -0.012 0.000 0.320 314 F C -1.859 173.810 175.800 -0.218 0.000 1.159 314 F CA -1.477 56.318 58.000 -0.342 0.000 0.999 314 F CB 1.041 39.860 39.000 -0.302 0.000 1.258 314 F HN -0.425 nan 8.300 nan 0.000 0.464 315 I N 8.018 128.068 120.570 -0.866 0.000 2.362 315 I HA 0.433 4.596 4.170 -0.012 0.000 0.289 315 I C -2.065 173.475 176.117 -0.962 0.000 0.994 315 I CA -2.346 58.514 61.300 -0.734 0.000 1.158 315 I CB 1.411 39.199 38.000 -0.354 0.000 1.315 315 I HN 0.375 nan 8.210 nan 0.000 0.451 316 P HA 0.180 nan 4.420 nan 0.000 0.268 316 P C -0.444 176.736 177.300 -0.200 0.000 1.205 316 P CA -0.437 62.388 63.100 -0.459 0.000 0.771 316 P CB 0.264 31.873 31.700 -0.151 0.000 0.858 317 K N 0.587 120.946 120.400 -0.068 0.000 2.339 317 K HA 0.551 4.864 4.320 -0.012 0.000 0.286 317 K C -0.222 176.390 176.600 0.021 0.000 1.050 317 K CA -0.139 56.138 56.287 -0.017 0.000 0.956 317 K CB -0.510 32.007 32.500 0.028 0.000 0.990 317 K HN 0.563 nan 8.250 nan 0.000 0.475 318 F N 0.220 120.176 119.950 0.011 0.000 2.529 318 F HA 0.714 5.235 4.527 -0.012 0.000 0.320 318 F C 0.672 176.493 175.800 0.034 0.000 1.118 318 F CA -0.789 57.233 58.000 0.035 0.000 0.915 318 F CB 1.061 40.075 39.000 0.023 0.000 1.161 318 F HN 0.869 nan 8.300 nan 0.000 0.445 319 K N 2.172 122.602 120.400 0.049 0.000 3.129 319 K HA 0.674 4.987 4.320 -0.012 0.000 0.224 319 K C 0.608 177.232 176.600 0.040 0.000 1.249 319 K CA -0.074 56.238 56.287 0.041 0.000 1.177 319 K CB 0.220 32.747 32.500 0.045 0.000 1.393 319 K HN 2.947 nan 8.250 nan 0.000 0.459 320 G N 1.494 110.317 108.800 0.038 0.000 2.662 320 G HA2 -0.064 3.889 3.960 -0.012 0.000 0.686 320 G HA3 -0.064 3.889 3.960 -0.012 0.000 0.686 320 G C -2.878 172.046 174.900 0.038 0.000 1.271 320 G CA -0.473 44.650 45.100 0.038 0.000 0.816 320 G HN 0.492 nan 8.290 nan 0.000 0.608 321 P HA 0.436 nan 4.420 nan 0.000 0.271 321 P C 1.082 178.297 177.300 -0.143 0.000 1.216 321 P CA 1.539 64.656 63.100 0.029 0.000 0.776 321 P CB 0.953 32.729 31.700 0.126 0.000 0.881 322 G N 1.689 110.231 108.800 -0.431 0.000 2.176 322 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.253 322 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.253 322 G C 0.009 174.793 174.900 -0.192 0.000 0.979 322 G CA 0.263 44.924 45.100 -0.732 0.000 0.641 322 G HN 0.744 nan 8.290 nan 0.000 0.530 323 D N 0.584 120.986 120.400 0.004 0.000 2.390 323 D HA 0.497 5.130 4.640 -0.012 0.000 0.249 323 D C 1.471 177.908 176.300 0.228 0.000 1.144 323 D CA 0.903 54.963 54.000 0.099 0.000 0.880 323 D CB 0.698 41.561 40.800 0.106 0.000 1.182 323 D HN 0.338 nan 8.370 nan 0.000 0.451 324 T N -0.440 114.241 114.554 0.212 0.000 3.252 324 T HA 0.096 4.439 4.350 -0.012 0.000 0.286 324 T C 1.408 176.317 174.700 0.348 0.000 1.013 324 T CA 0.130 62.437 62.100 0.344 0.000 0.914 324 T CB -0.343 68.638 68.868 0.187 0.000 1.131 324 T HN 0.276 nan 8.240 nan 0.000 0.529 325 S N 1.684 117.532 115.700 0.246 0.000 2.474 325 S HA -0.069 4.394 4.470 -0.012 0.000 0.235 325 S C 1.564 176.268 174.600 0.174 0.000 0.997 325 S CA 0.380 58.689 58.200 0.182 0.000 0.949 325 S CB -0.588 62.690 63.200 0.130 0.000 0.766 325 S HN 0.512 nan 8.310 nan 0.000 0.517 326 N N 0.541 119.360 118.700 0.199 0.000 2.461 326 N HA 0.232 4.965 4.740 -0.012 0.000 0.188 326 N C -0.900 174.520 175.510 -0.150 0.000 1.134 326 N CA 0.340 53.411 53.050 0.035 0.000 0.878 326 N CB -0.061 38.443 38.487 0.029 0.000 0.972 326 N HN 0.431 nan 8.380 nan 0.000 0.456 327 F N 0.744 120.780 119.950 0.143 0.000 2.492 327 F HA 0.274 4.795 4.527 -0.010 0.000 0.327 327 F C 0.702 176.585 175.800 0.139 0.000 1.079 327 F CA -1.190 56.913 58.000 0.172 0.000 0.967 327 F CB 1.098 40.237 39.000 0.233 0.000 1.169 327 F HN -0.255 nan 8.300 nan 0.000 0.472 328 D N 1.128 121.709 120.400 0.301 0.000 2.362 328 D HA 0.055 4.688 4.640 -0.012 0.000 0.238 328 D C -0.568 175.766 176.300 0.056 0.000 1.212 328 D CA 0.198 54.252 54.000 0.089 0.000 0.902 328 D CB 0.544 41.286 40.800 -0.097 0.000 1.180 328 D HN 0.336 nan 8.370 nan 0.000 0.445 329 D N 0.159 120.498 120.400 -0.101 0.000 2.256 329 D HA 0.231 4.864 4.640 -0.012 0.000 0.250 329 D C -0.453 175.670 176.300 -0.296 0.000 1.093 329 D CA 0.150 54.114 54.000 -0.060 0.000 0.882 329 D CB 0.465 41.252 40.800 -0.023 0.000 1.185 329 D HN 0.207 nan 8.370 nan 0.000 0.437 330 Y N -0.366 119.966 120.300 0.054 0.000 2.536 330 Y HA 0.414 4.957 4.550 -0.012 0.000 0.347 330 Y C 1.008 176.926 175.900 0.030 0.000 1.000 330 Y CA -1.020 57.105 58.100 0.041 0.000 1.051 330 Y CB 0.907 39.390 38.460 0.038 0.000 1.259 330 Y HN 0.321 nan 8.280 nan 0.000 0.468 331 E N 1.729 122.035 120.200 0.178 0.000 2.366 331 E HA 0.195 4.538 4.350 -0.012 0.000 0.266 331 E C -0.625 176.038 176.600 0.105 0.000 1.015 331 E CA -0.574 55.891 56.400 0.108 0.000 0.906 331 E CB 0.163 29.912 29.700 0.081 0.000 0.979 331 E HN 0.454 nan 8.360 nan 0.000 0.443 332 E N 1.400 121.646 120.200 0.077 0.000 2.229 332 E HA 0.479 4.822 4.350 -0.012 0.000 0.283 332 E C 0.225 176.852 176.600 0.045 0.000 1.030 332 E CA 0.081 56.518 56.400 0.060 0.000 0.836 332 E CB 1.128 30.860 29.700 0.053 0.000 1.068 332 E HN 0.795 nan 8.360 nan 0.000 0.401 333 E N 0.976 121.197 120.200 0.036 0.000 2.222 333 E HA 0.534 4.877 4.350 -0.012 0.000 0.267 333 E C -0.083 176.534 176.600 0.028 0.000 0.963 333 E CA -0.591 55.825 56.400 0.028 0.000 0.837 333 E CB 0.584 30.296 29.700 0.020 0.000 1.183 333 E HN 0.554 nan 8.360 nan 0.000 0.403 334 E N -0.050 120.166 120.200 0.027 0.000 2.028 334 E HA 0.545 4.888 4.350 -0.012 0.000 0.266 334 E C 0.585 177.206 176.600 0.034 0.000 0.962 334 E CA -0.175 56.244 56.400 0.031 0.000 0.784 334 E CB -0.240 29.477 29.700 0.028 0.000 1.114 334 E HN 1.862 nan 8.360 nan 0.000 0.414 335 I N 1.542 122.138 120.570 0.044 0.000 3.446 335 I HA 0.424 4.587 4.170 -0.012 0.000 0.294 335 I C 1.073 177.227 176.117 0.062 0.000 1.185 335 I CA 0.922 62.257 61.300 0.059 0.000 1.617 335 I CB -2.038 36.022 38.000 0.099 0.000 1.576 335 I HN 0.947 nan 8.210 nan 0.000 0.741 336 R N 4.556 125.082 120.500 0.043 0.000 2.308 336 R HA 0.747 5.080 4.340 -0.012 0.000 0.305 336 R C -0.206 176.123 176.300 0.047 0.000 1.053 336 R CA 0.276 56.400 56.100 0.040 0.000 0.957 336 R CB 0.882 31.198 30.300 0.027 0.000 1.022 336 R HN 1.185 nan 8.270 nan 0.000 0.461 340 N N 3.528 122.244 118.700 0.027 0.000 2.362 340 N HA 0.276 5.009 4.740 -0.012 0.000 0.298 340 N C -0.561 174.969 175.510 0.033 0.000 1.048 340 N CA -0.224 52.842 53.050 0.028 0.000 0.858 340 N CB 2.430 40.931 38.487 0.024 0.000 1.218 340 N HN 0.274 nan 8.380 nan 0.000 0.488 341 E N 1.758 121.980 120.200 0.037 0.000 2.220 341 E HA 0.009 4.353 4.350 -0.012 0.000 0.272 341 E C -0.805 175.823 176.600 0.046 0.000 1.099 341 E CA 0.047 56.474 56.400 0.045 0.000 0.907 341 E CB 0.347 30.077 29.700 0.050 0.000 1.022 341 E HN 0.213 nan 8.360 nan 0.000 0.428 342 K N 3.515 123.944 120.400 0.047 0.000 2.211 342 K HA 0.238 4.551 4.320 -0.012 0.000 0.275 342 K C -0.564 176.093 176.600 0.095 0.000 1.024 342 K CA -0.467 55.852 56.287 0.055 0.000 0.887 342 K CB 0.939 33.461 32.500 0.038 0.000 1.084 342 K HN 0.712 nan 8.250 nan 0.000 0.463 343 C N 2.655 122.015 119.300 0.101 0.000 4.354 343 C HA -0.120 4.333 4.460 -0.012 0.000 0.307 343 C C 1.692 176.788 174.990 0.178 0.000 1.318 343 C CA 0.180 59.283 59.018 0.142 0.000 2.060 343 C CB -2.414 25.489 27.740 0.272 0.000 1.283 343 C HN 1.218 nan 8.230 nan 0.000 0.723 344 G N 0.598 109.461 108.800 0.105 0.000 2.404 344 G HA2 0.138 4.091 3.960 -0.012 0.000 0.214 344 G HA3 0.138 4.091 3.960 -0.012 0.000 0.214 344 G C 1.520 176.469 174.900 0.081 0.000 1.189 344 G CA 1.662 46.826 45.100 0.107 0.000 0.789 344 G HN 1.028 nan 8.290 nan 0.000 0.533 345 K N 0.738 121.155 120.400 0.027 0.000 2.097 345 K HA 0.019 4.332 4.320 -0.012 0.000 0.205 345 K C 2.190 178.754 176.600 -0.061 0.000 1.050 345 K CA 1.940 58.224 56.287 -0.005 0.000 0.938 345 K CB -0.663 31.826 32.500 -0.017 0.000 0.718 345 K HN 0.425 nan 8.250 nan 0.000 0.442 346 E N -0.653 119.458 120.200 -0.148 0.000 2.130 346 E HA -0.072 4.271 4.350 -0.012 0.000 0.196 346 E C 0.895 177.186 176.600 -0.516 0.000 0.998 346 E CA 1.646 57.796 56.400 -0.417 0.000 0.806 346 E CB -0.209 29.079 29.700 -0.686 0.000 0.738 346 E HN 0.724 nan 8.360 nan 0.000 0.459 347 F N -0.938 119.025 119.950 0.021 0.000 2.791 347 F HA 0.194 4.715 4.527 -0.011 0.000 0.308 347 F C 1.778 177.634 175.800 0.095 0.000 1.138 347 F CA -0.264 57.764 58.000 0.048 0.000 1.294 347 F CB 0.528 39.508 39.000 -0.033 0.000 0.975 347 F HN -0.084 nan 8.300 nan 0.000 0.512 348 T N 0.336 114.989 114.554 0.165 0.000 2.788 348 T HA -0.206 4.137 4.350 -0.012 0.000 0.268 348 T C 2.244 177.025 174.700 0.135 0.000 1.044 348 T CA 2.282 64.462 62.100 0.132 0.000 1.139 348 T CB 0.018 68.927 68.868 0.068 0.000 0.867 348 T HN 0.502 nan 8.240 nan 0.000 0.454 349 E N -0.233 120.041 120.200 0.123 0.000 2.347 349 E HA 0.158 4.501 4.350 -0.012 0.000 0.196 349 E C 0.740 177.408 176.600 0.115 0.000 1.008 349 E CA 0.307 56.755 56.400 0.080 0.000 0.852 349 E CB -0.534 29.187 29.700 0.035 0.000 0.783 349 E HN 0.687 nan 8.360 nan 0.000 0.505 350 F N 0.000 120.001 119.950 0.086 0.000 2.286 350 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 350 F CA 0.000 58.048 58.000 0.081 0.000 1.383 350 F CB 0.000 39.075 39.000 0.125 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574