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 3o7l_1_D 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 GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKNGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKXXXPG 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 0.000 176.622 176.600 0.036 0.000 1.382 13 E CA 0.000 56.412 56.400 0.019 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 S N 0.668 116.390 115.700 0.037 0.000 2.420 14 S HA 0.105 4.572 4.470 -0.005 0.000 0.237 14 S C 2.491 177.146 174.600 0.091 0.000 1.023 14 S CA 3.337 61.570 58.200 0.055 0.000 0.991 14 S CB -0.823 62.395 63.200 0.029 0.000 0.792 14 S HN 2.043 nan 8.310 nan 0.000 0.488 15 V N 0.761 120.716 119.914 0.068 0.000 2.255 15 V HA -0.068 4.049 4.120 -0.005 0.000 0.247 15 V C 2.772 178.952 176.094 0.143 0.000 1.051 15 V CA 3.589 65.953 62.300 0.107 0.000 1.018 15 V CB -1.699 30.149 31.823 0.041 0.000 0.641 15 V HN 0.665 nan 8.190 nan 0.000 0.445 16 K N 0.001 120.447 120.400 0.077 0.000 2.097 16 K HA -0.033 4.284 4.320 -0.005 0.000 0.205 16 K C 2.251 178.885 176.600 0.057 0.000 1.050 16 K CA 2.513 58.831 56.287 0.052 0.000 0.938 16 K CB -1.387 31.128 32.500 0.025 0.000 0.718 16 K HN 1.006 nan 8.250 nan 0.000 0.442 17 E N 0.175 120.423 120.200 0.080 0.000 2.072 17 E HA -0.066 4.281 4.350 -0.005 0.000 0.191 17 E C 1.830 178.494 176.600 0.108 0.000 0.985 17 E CA 1.439 57.887 56.400 0.080 0.000 0.801 17 E CB -0.810 28.940 29.700 0.083 0.000 0.750 17 E HN 0.835 nan 8.360 nan 0.000 0.452 18 F N 1.325 121.286 119.950 0.019 0.000 2.234 18 F HA 0.133 4.657 4.527 -0.005 0.000 0.299 18 F C 2.475 178.315 175.800 0.066 0.000 1.087 18 F CA 1.922 59.941 58.000 0.031 0.000 1.340 18 F CB -0.282 38.713 39.000 -0.009 0.000 1.031 18 F HN 0.255 nan 8.300 nan 0.000 0.500 19 L N 0.056 121.097 121.223 -0.303 0.000 2.376 19 L HA 0.323 4.660 4.340 -0.005 0.000 0.219 19 L C 2.547 179.283 176.870 -0.223 0.000 1.133 19 L CA 1.652 56.268 54.840 -0.372 0.000 0.816 19 L CB -2.144 39.844 42.059 -0.119 0.000 0.933 19 L HN 0.455 nan 8.230 nan 0.000 0.449 20 A N -0.757 121.988 122.820 -0.126 0.000 1.878 20 A HA -0.005 4.312 4.320 -0.005 0.000 0.213 20 A C 2.389 179.944 177.584 -0.048 0.000 1.192 20 A CA 0.917 52.917 52.037 -0.062 0.000 0.619 20 A CB -0.355 18.633 19.000 -0.020 0.000 0.837 20 A HN 0.496 nan 8.150 nan 0.000 0.446 21 K N 0.624 120.995 120.400 -0.047 0.000 2.152 21 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 21 K C 2.043 178.629 176.600 -0.024 0.000 1.048 21 K CA 1.371 57.652 56.287 -0.009 0.000 0.933 21 K CB -0.721 31.800 32.500 0.036 0.000 0.721 21 K HN 0.465 nan 8.250 nan 0.000 0.447 22 A N 1.633 124.374 122.820 -0.133 0.000 1.874 22 A HA -0.124 4.193 4.320 -0.005 0.000 0.214 22 A C 2.273 179.879 177.584 0.037 0.000 1.189 22 A CA 1.437 53.433 52.037 -0.067 0.000 0.615 22 A CB -0.315 18.541 19.000 -0.241 0.000 0.830 22 A HN 0.282 nan 8.150 nan 0.000 0.443 23 K N -0.229 120.155 120.400 -0.027 0.000 1.991 23 K HA -0.219 4.098 4.320 -0.005 0.000 0.212 23 K C 2.204 178.873 176.600 0.115 0.000 1.049 23 K CA 2.294 58.603 56.287 0.037 0.000 0.932 23 K CB -0.449 32.042 32.500 -0.015 0.000 0.717 23 K HN 0.437 nan 8.250 nan 0.000 0.441 24 E N 1.613 121.849 120.200 0.059 0.000 2.082 24 E HA -0.340 4.007 4.350 -0.005 0.000 0.215 24 E C 1.858 178.506 176.600 0.079 0.000 1.048 24 E CA 2.199 58.633 56.400 0.057 0.000 0.869 24 E CB -1.325 28.398 29.700 0.038 0.000 0.773 24 E HN 0.615 nan 8.360 nan 0.000 0.466 25 D N -1.285 119.174 120.400 0.098 0.000 2.117 25 D HA -0.088 4.548 4.640 -0.005 0.000 0.197 25 D C 1.956 178.343 176.300 0.145 0.000 0.987 25 D CA 1.410 55.475 54.000 0.108 0.000 0.829 25 D CB -0.236 40.633 40.800 0.115 0.000 0.961 25 D HN 0.421 nan 8.370 nan 0.000 0.460 26 F N 1.859 121.846 119.950 0.062 0.000 2.115 26 F HA -0.226 4.298 4.527 -0.005 0.000 0.300 26 F C 2.154 178.019 175.800 0.108 0.000 1.092 26 F CA 1.270 59.315 58.000 0.074 0.000 1.245 26 F CB -0.580 38.419 39.000 -0.002 0.000 0.995 26 F HN -0.068 nan 8.300 nan 0.000 0.481 27 L N 0.157 121.328 121.223 -0.086 0.000 2.093 27 L HA -0.208 4.128 4.340 -0.005 0.000 0.208 27 L C 2.901 179.729 176.870 -0.070 0.000 1.085 27 L CA 1.666 56.417 54.840 -0.148 0.000 0.755 27 L CB -1.181 40.877 42.059 -0.001 0.000 0.904 27 L HN 0.287 nan 8.230 nan 0.000 0.435 28 K N 0.990 121.374 120.400 -0.027 0.000 1.977 28 K HA -0.257 4.059 4.320 -0.005 0.000 0.218 28 K C 2.042 178.617 176.600 -0.041 0.000 1.051 28 K CA 2.146 58.424 56.287 -0.016 0.000 0.953 28 K CB -0.958 31.545 32.500 0.005 0.000 0.727 28 K HN 0.269 nan 8.250 nan 0.000 0.445 29 K N -0.862 119.511 120.400 -0.044 0.000 2.280 29 K HA -0.088 4.229 4.320 -0.005 0.000 0.202 29 K C 1.996 178.532 176.600 -0.108 0.000 1.047 29 K CA 1.203 57.455 56.287 -0.058 0.000 0.942 29 K CB -0.142 32.351 32.500 -0.012 0.000 0.739 29 K HN 0.674 nan 8.250 nan 0.000 0.457 30 W N 2.014 123.089 121.300 -0.375 0.000 2.409 30 W HA -0.152 4.504 4.660 -0.006 0.000 0.299 30 W C 0.930 177.312 176.519 -0.228 0.000 1.203 30 W CA 1.484 58.577 57.345 -0.419 0.000 1.298 30 W CB 0.171 29.165 29.460 -0.778 0.000 1.127 30 W HN 0.139 nan 8.180 nan 0.000 0.528 31 E N -0.777 119.357 120.200 -0.109 0.000 2.158 31 E HA -0.075 4.272 4.350 -0.005 0.000 0.191 31 E C 0.392 176.895 176.600 -0.162 0.000 0.982 31 E CA 1.130 57.456 56.400 -0.124 0.000 0.823 31 E CB -0.145 29.544 29.700 -0.019 0.000 0.766 31 E HN -0.032 nan 8.360 nan 0.000 0.468 32 T N 2.656 117.127 114.554 -0.137 0.000 3.390 32 T HA 0.217 4.564 4.350 -0.005 0.000 0.351 32 T C -2.579 172.045 174.700 -0.125 0.000 1.759 32 T CA -1.402 60.631 62.100 -0.112 0.000 1.561 32 T CB 0.793 69.623 68.868 -0.064 0.000 1.011 32 T HN -0.033 nan 8.240 nan 0.000 0.689 33 P HA 0.135 nan 4.420 nan 0.000 0.268 33 P C 0.050 177.280 177.300 -0.118 0.000 1.205 33 P CA -0.134 62.862 63.100 -0.174 0.000 0.771 33 P CB 0.568 32.121 31.700 -0.246 0.000 0.858 34 S N 2.242 117.884 115.700 -0.097 0.000 2.474 34 S HA 0.296 4.763 4.470 -0.005 0.000 0.276 34 S C 0.038 174.594 174.600 -0.073 0.000 1.227 34 S CA -0.575 57.589 58.200 -0.060 0.000 1.050 34 S CB 0.531 63.712 63.200 -0.033 0.000 0.939 34 S HN 0.393 nan 8.310 nan 0.000 0.490 35 Q N 1.605 121.384 119.800 -0.035 0.000 2.252 35 Q HA 0.433 4.770 4.340 -0.005 0.000 0.256 35 Q C -0.448 175.592 176.000 0.067 0.000 1.020 35 Q CA -1.127 54.668 55.803 -0.014 0.000 0.913 35 Q CB 0.497 29.239 28.738 0.007 0.000 1.286 35 Q HN 0.761 nan 8.270 nan 0.000 0.480 36 N N 0.862 119.646 118.700 0.140 0.000 2.777 36 N HA -0.184 4.552 4.740 -0.005 0.000 0.290 36 N C -0.128 175.474 175.510 0.154 0.000 1.040 36 N CA 1.043 54.212 53.050 0.199 0.000 0.819 36 N CB -0.400 38.174 38.487 0.145 0.000 0.952 36 N HN 0.651 nan 8.380 nan 0.000 0.584 37 T N -2.780 111.912 114.554 0.231 0.000 3.107 37 T HA 0.618 4.965 4.350 -0.005 0.000 0.249 37 T C 0.617 175.437 174.700 0.199 0.000 1.096 37 T CA 0.334 62.580 62.100 0.244 0.000 1.012 37 T CB 0.379 69.451 68.868 0.340 0.000 0.977 37 T HN 0.511 nan 8.240 nan 0.000 0.527 38 A N 0.802 123.646 122.820 0.040 0.000 2.809 38 A HA 0.734 5.051 4.320 -0.005 0.000 0.310 38 A C -1.807 175.211 177.584 -0.944 0.000 1.138 38 A CA -1.058 50.766 52.037 -0.356 0.000 0.610 38 A CB 0.845 19.636 19.000 -0.347 0.000 1.432 38 A HN 0.572 nan 8.150 nan 0.000 0.597 39 Q N -1.473 117.559 119.800 -1.281 0.000 2.633 39 Q HA 0.540 4.877 4.340 -0.005 0.000 0.289 39 Q C -0.484 174.986 176.000 -0.884 0.000 0.940 39 Q CA -0.891 54.078 55.803 -1.390 0.000 0.785 39 Q CB 0.929 29.304 28.738 -0.605 0.000 1.467 39 Q HN 0.844 nan 8.270 nan 0.000 0.401 40 L N 1.826 122.741 121.223 -0.513 0.000 2.042 40 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 40 L C 1.683 178.532 176.870 -0.035 0.000 1.076 40 L CA 2.996 57.759 54.840 -0.129 0.000 0.749 40 L CB -0.777 41.217 42.059 -0.107 0.000 0.893 40 L HN 0.980 nan 8.230 nan 0.000 0.432 41 D N -1.864 118.450 120.400 -0.144 0.000 2.378 41 D HA -0.192 4.445 4.640 -0.005 0.000 0.227 41 D C 1.628 177.790 176.300 -0.231 0.000 1.012 41 D CA 0.626 54.543 54.000 -0.137 0.000 0.905 41 D CB -0.516 40.202 40.800 -0.135 0.000 0.895 41 D HN 0.521 nan 8.370 nan 0.000 0.532 42 Q N -1.029 118.547 119.800 -0.374 0.000 2.444 42 Q HA 0.155 4.492 4.340 -0.005 0.000 0.206 42 Q C -0.503 174.896 176.000 -1.002 0.000 0.948 42 Q CA 0.289 55.623 55.803 -0.781 0.000 0.946 42 Q CB 0.120 28.189 28.738 -1.115 0.000 1.027 42 Q HN 0.301 nan 8.270 nan 0.000 0.513 43 F N -0.392 119.407 119.950 -0.252 0.000 2.588 43 F HA 0.337 4.861 4.527 -0.005 0.000 0.314 43 F C -0.249 175.497 175.800 -0.090 0.000 1.069 43 F CA -1.419 56.493 58.000 -0.148 0.000 0.931 43 F CB 1.584 40.550 39.000 -0.057 0.000 1.260 43 F HN -0.247 nan 8.300 nan 0.000 0.465 44 D N 1.167 121.647 120.400 0.134 0.000 2.193 44 D HA 0.316 4.953 4.640 -0.005 0.000 0.244 44 D C -0.415 175.934 176.300 0.082 0.000 1.064 44 D CA -0.536 53.505 54.000 0.068 0.000 0.845 44 D CB 1.496 42.307 40.800 0.018 0.000 1.148 44 D HN 0.360 nan 8.370 nan 0.000 0.464 45 R N 2.976 123.513 120.500 0.061 0.000 2.248 45 R HA 0.221 4.558 4.340 -0.005 0.000 0.337 45 R C 1.069 177.390 176.300 0.036 0.000 1.106 45 R CA -0.432 55.697 56.100 0.048 0.000 0.959 45 R CB 0.922 31.248 30.300 0.044 0.000 1.075 45 R HN 0.371 nan 8.270 nan 0.000 0.480 46 I N 1.138 121.727 120.570 0.032 0.000 2.260 46 I HA 0.027 4.194 4.170 -0.005 0.000 0.237 46 I C 0.730 176.859 176.117 0.020 0.000 1.075 46 I CA 1.202 62.523 61.300 0.035 0.000 1.376 46 I CB -0.440 37.592 38.000 0.054 0.000 1.107 46 I HN 0.429 nan 8.210 nan 0.000 0.420 47 K N -0.249 120.148 120.400 -0.005 0.000 2.546 47 K HA 0.318 4.635 4.320 -0.005 0.000 0.264 47 K C -1.091 175.492 176.600 -0.029 0.000 0.937 47 K CA -0.383 55.902 56.287 -0.004 0.000 0.833 47 K CB 2.092 34.590 32.500 -0.003 0.000 1.378 47 K HN -0.120 nan 8.250 nan 0.000 0.432 48 T N 4.147 118.706 114.554 0.008 0.000 2.737 48 T HA 0.204 4.551 4.350 -0.005 0.000 0.296 48 T C 1.187 175.882 174.700 -0.008 0.000 0.922 48 T CA -0.091 61.994 62.100 -0.026 0.000 1.079 48 T CB 0.277 69.142 68.868 -0.005 0.000 0.892 48 T HN 0.444 nan 8.240 nan 0.000 0.514 49 L N 2.619 123.762 121.223 -0.132 0.000 2.375 49 L HA 0.355 4.692 4.340 -0.005 0.000 0.215 49 L C 1.365 178.201 176.870 -0.058 0.000 1.108 49 L CA 0.060 54.797 54.840 -0.173 0.000 0.830 49 L CB 0.105 41.883 42.059 -0.468 0.000 0.959 49 L HN 0.740 nan 8.230 nan 0.000 0.457 50 G N -0.995 107.604 108.800 -0.336 0.000 2.547 50 G HA2 0.483 4.440 3.960 -0.005 0.000 0.291 50 G HA3 0.483 4.440 3.960 -0.005 0.000 0.291 50 G C -1.259 173.269 174.900 -0.621 0.000 1.471 50 G CA -0.232 44.521 45.100 -0.578 0.000 0.798 50 G HN -0.125 nan 8.290 nan 0.000 0.504 51 T N -1.835 112.355 114.554 -0.606 0.000 2.906 51 T HA 0.918 5.265 4.350 -0.005 0.000 0.295 51 T C 0.333 174.896 174.700 -0.227 0.000 1.075 51 T CA -0.062 61.817 62.100 -0.368 0.000 1.005 51 T CB 2.116 70.794 68.868 -0.316 0.000 1.136 51 T HN 1.757 nan 8.240 nan 0.000 0.498 52 G N -0.094 108.574 108.800 -0.220 0.000 2.976 52 G HA2 0.535 4.491 3.960 -0.005 0.000 0.276 52 G HA3 0.535 4.491 3.960 -0.005 0.000 0.276 52 G C 0.456 175.236 174.900 -0.200 0.000 1.207 52 G CA -0.061 44.902 45.100 -0.229 0.000 0.803 52 G HN 1.084 nan 8.290 nan 0.000 0.572 53 S N -1.246 114.307 115.700 -0.244 0.000 2.511 53 S HA 0.237 4.704 4.470 -0.005 0.000 0.214 53 S C 0.863 175.471 174.600 0.013 0.000 0.997 53 S CA 0.838 58.989 58.200 -0.082 0.000 0.908 53 S CB -0.146 63.060 63.200 0.010 0.000 0.803 53 S HN 1.097 nan 8.310 nan 0.000 0.504 54 F N -0.927 118.990 119.950 -0.054 0.000 2.837 54 F HA 0.809 5.333 4.527 -0.005 0.000 0.328 54 F C 0.222 175.959 175.800 -0.104 0.000 1.173 54 F CA -0.718 57.239 58.000 -0.072 0.000 1.160 54 F CB 0.504 39.464 39.000 -0.066 0.000 1.115 54 F HN 0.279 nan 8.300 nan 0.000 0.512 55 G N 0.974 109.608 108.800 -0.276 0.000 2.356 55 G HA2 0.551 4.507 3.960 -0.005 0.000 0.294 55 G HA3 0.551 4.507 3.960 -0.005 0.000 0.294 55 G C -1.856 172.894 174.900 -0.250 0.000 1.423 55 G CA -1.068 43.890 45.100 -0.237 0.000 0.806 55 G HN 0.411 nan 8.290 nan 0.000 0.527 56 R N -1.449 118.928 120.500 -0.205 0.000 2.885 56 R HA 0.844 5.181 4.340 -0.005 0.000 0.260 56 R C -1.657 174.543 176.300 -0.167 0.000 1.107 56 R CA -0.789 55.189 56.100 -0.204 0.000 0.978 56 R CB 1.437 31.620 30.300 -0.194 0.000 1.227 56 R HN 0.604 nan 8.270 nan 0.000 0.473 57 V N 1.087 120.902 119.914 -0.165 0.000 2.540 57 V HA 0.501 4.618 4.120 -0.005 0.000 0.302 57 V C -0.444 175.575 176.094 -0.126 0.000 1.035 57 V CA -0.734 61.496 62.300 -0.117 0.000 0.873 57 V CB 1.567 33.342 31.823 -0.080 0.000 0.992 57 V HN 0.716 nan 8.190 nan 0.000 0.428 58 M N 4.409 123.953 119.600 -0.094 0.000 2.393 58 M HA 0.532 5.008 4.480 -0.005 0.000 0.316 58 M C -0.999 175.240 176.300 -0.102 0.000 1.087 58 M CA -0.560 54.686 55.300 -0.090 0.000 0.937 58 M CB 1.897 34.466 32.600 -0.051 0.000 1.668 58 M HN 0.567 nan 8.290 nan 0.000 0.438 59 L N 5.980 127.116 121.223 -0.146 0.000 2.410 59 L HA 0.518 4.855 4.340 -0.005 0.000 0.273 59 L C -0.961 175.874 176.870 -0.057 0.000 1.144 59 L CA -0.239 54.484 54.840 -0.195 0.000 0.863 59 L CB 0.522 42.427 42.059 -0.256 0.000 1.140 59 L HN 0.703 nan 8.230 nan 0.000 0.463 60 V N 2.605 122.521 119.914 0.003 0.000 3.078 60 V HA 0.585 4.702 4.120 -0.005 0.000 0.311 60 V C -0.817 175.329 176.094 0.086 0.000 1.138 60 V CA -1.152 61.197 62.300 0.081 0.000 1.007 60 V CB 2.240 34.121 31.823 0.096 0.000 1.045 60 V HN 0.674 nan 8.190 nan 0.000 0.432 61 K N 1.347 121.774 120.400 0.045 0.000 2.274 61 K HA 0.395 4.712 4.320 -0.005 0.000 0.262 61 K C -0.961 175.754 176.600 0.191 0.000 0.961 61 K CA -0.623 55.611 56.287 -0.089 0.000 0.833 61 K CB 1.251 33.565 32.500 -0.311 0.000 1.102 61 K HN 1.092 nan 8.250 nan 0.000 0.436 62 H N 2.944 122.133 119.070 0.198 0.000 2.975 62 H HA 0.013 4.566 4.556 -0.005 0.000 0.303 62 H C 0.823 176.065 175.328 -0.143 0.000 1.023 62 H CA 0.650 56.657 56.048 -0.068 0.000 1.473 62 H CB 0.801 30.620 29.762 0.095 0.000 1.498 62 H HN 0.527 nan 8.280 nan 0.000 0.549 63 K N 3.381 123.600 120.400 -0.302 0.000 2.026 63 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 63 K C 2.449 179.062 176.600 0.020 0.000 1.048 63 K CA 1.802 58.005 56.287 -0.138 0.000 0.929 63 K CB -0.006 32.356 32.500 -0.230 0.000 0.713 63 K HN 0.837 nan 8.250 nan 0.000 0.439 64 E N 0.917 121.200 120.200 0.138 0.000 2.072 64 E HA -0.128 4.218 4.350 -0.005 0.000 0.190 64 E C 1.847 178.515 176.600 0.113 0.000 0.982 64 E CA 1.575 58.056 56.400 0.134 0.000 0.803 64 E CB -0.647 29.140 29.700 0.144 0.000 0.755 64 E HN 0.473 nan 8.360 nan 0.000 0.453 65 S N -1.895 113.885 115.700 0.134 0.000 2.446 65 S HA 0.351 4.818 4.470 -0.005 0.000 0.225 65 S C 2.211 176.827 174.600 0.028 0.000 1.016 65 S CA 1.113 59.295 58.200 -0.030 0.000 0.943 65 S CB 0.187 63.261 63.200 -0.210 0.000 0.786 65 S HN 1.675 nan 8.310 nan 0.000 0.508 66 G N 1.506 110.346 108.800 0.067 0.000 2.162 66 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.260 66 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.260 66 G C -0.187 174.705 174.900 -0.013 0.000 0.976 66 G CA 0.140 45.252 45.100 0.020 0.000 0.655 66 G HN 0.539 nan 8.290 nan 0.000 0.533 67 N N 0.724 119.426 118.700 0.003 0.000 2.524 67 N HA 0.391 5.128 4.740 -0.005 0.000 0.283 67 N C 0.007 175.388 175.510 -0.214 0.000 1.142 67 N CA -0.181 52.823 53.050 -0.077 0.000 0.984 67 N CB 0.412 38.819 38.487 -0.133 0.000 1.155 67 N HN 0.355 nan 8.380 nan 0.000 0.467 68 H N 1.518 120.461 119.070 -0.212 0.000 2.525 68 H HA 0.270 4.823 4.556 -0.005 0.000 0.339 68 H C -0.625 174.496 175.328 -0.346 0.000 1.109 68 H CA 0.261 56.212 56.048 -0.161 0.000 1.352 68 H CB 0.805 30.518 29.762 -0.082 0.000 1.461 68 H HN 0.455 nan 8.280 nan 0.000 0.533 69 Y N -0.591 119.850 120.300 0.235 0.000 2.524 69 Y HA 0.387 4.934 4.550 -0.005 0.000 0.347 69 Y C -0.140 175.809 175.900 0.081 0.000 1.005 69 Y CA -1.042 57.191 58.100 0.222 0.000 1.025 69 Y CB 1.634 40.253 38.460 0.265 0.000 1.275 69 Y HN 0.687 nan 8.280 nan 0.000 0.460 70 A N 3.819 126.827 122.820 0.314 0.000 2.309 70 A HA 0.601 4.918 4.320 -0.005 0.000 0.290 70 A C -0.508 177.145 177.584 0.116 0.000 1.206 70 A CA -0.438 51.695 52.037 0.161 0.000 0.850 70 A CB 0.021 19.170 19.000 0.248 0.000 1.118 70 A HN 0.804 nan 8.150 nan 0.000 0.523 71 M N 3.428 123.040 119.600 0.021 0.000 2.227 71 M HA 0.360 4.837 4.480 -0.005 0.000 0.335 71 M C -0.672 175.607 176.300 -0.034 0.000 1.053 71 M CA -0.322 54.964 55.300 -0.024 0.000 0.973 71 M CB 1.110 33.650 32.600 -0.100 0.000 1.623 71 M HN 0.566 nan 8.290 nan 0.000 0.434 72 K N 5.817 126.195 120.400 -0.037 0.000 2.264 72 K HA 0.378 4.695 4.320 -0.005 0.000 0.277 72 K C -1.053 175.442 176.600 -0.174 0.000 1.067 72 K CA -0.511 55.730 56.287 -0.076 0.000 0.900 72 K CB 0.761 33.243 32.500 -0.030 0.000 1.124 72 K HN 0.625 nan 8.250 nan 0.000 0.469 73 I N 6.005 126.446 120.570 -0.215 0.000 2.291 73 I HA 0.198 4.365 4.170 -0.005 0.000 0.290 73 I C 0.032 175.956 176.117 -0.322 0.000 1.050 73 I CA -0.562 60.508 61.300 -0.384 0.000 1.245 73 I CB 0.235 38.070 38.000 -0.274 0.000 1.405 73 I HN 0.370 nan 8.210 nan 0.000 0.478 74 L N 5.181 126.178 121.223 -0.377 0.000 2.255 74 L HA 0.277 4.614 4.340 -0.005 0.000 0.289 74 L C 0.553 177.253 176.870 -0.283 0.000 1.046 74 L CA -0.609 54.102 54.840 -0.215 0.000 0.816 74 L CB 0.805 42.768 42.059 -0.160 0.000 1.197 74 L HN 0.452 nan 8.230 nan 0.000 0.427 75 D N 3.581 123.890 120.400 -0.151 0.000 2.368 75 D HA -0.047 4.590 4.640 -0.005 0.000 0.268 75 D C 1.034 177.237 176.300 -0.162 0.000 1.298 75 D CA 0.397 54.315 54.000 -0.137 0.000 0.938 75 D CB 0.900 41.668 40.800 -0.053 0.000 1.101 75 D HN 0.436 nan 8.370 nan 0.000 0.509 76 K N 2.384 122.630 120.400 -0.257 0.000 2.113 76 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 76 K C 1.934 178.503 176.600 -0.052 0.000 1.047 76 K CA 1.387 57.477 56.287 -0.328 0.000 0.928 76 K CB 0.178 32.486 32.500 -0.321 0.000 0.716 76 K HN 0.546 nan 8.250 nan 0.000 0.446 77 Q N 0.316 120.105 119.800 -0.019 0.000 2.046 77 Q HA -0.122 4.214 4.340 -0.005 0.000 0.200 77 Q C 1.924 177.935 176.000 0.018 0.000 0.975 77 Q CA 1.258 57.076 55.803 0.025 0.000 0.836 77 Q CB 0.044 28.791 28.738 0.014 0.000 0.896 77 Q HN 0.245 nan 8.270 nan 0.000 0.428 78 K N 0.213 120.620 120.400 0.012 0.000 2.063 78 K HA -0.149 4.168 4.320 -0.005 0.000 0.208 78 K C 2.114 178.704 176.600 -0.016 0.000 1.048 78 K CA 1.512 57.822 56.287 0.039 0.000 0.928 78 K CB -0.282 32.280 32.500 0.104 0.000 0.713 78 K HN 0.059 nan 8.250 nan 0.000 0.442 79 V N 1.208 121.064 119.914 -0.097 0.000 2.332 79 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 79 V C 2.325 178.348 176.094 -0.118 0.000 1.055 79 V CA 1.521 63.642 62.300 -0.298 0.000 1.038 79 V CB -0.400 31.267 31.823 -0.260 0.000 0.651 79 V HN 0.095 nan 8.190 nan 0.000 0.450 80 V N -0.377 119.553 119.914 0.027 0.000 2.453 80 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 80 V C 2.490 178.567 176.094 -0.030 0.000 1.048 80 V CA 1.938 64.240 62.300 0.004 0.000 1.049 80 V CB -0.525 31.317 31.823 0.031 0.000 0.672 80 V HN 0.523 nan 8.190 nan 0.000 0.457 81 K N 0.207 120.597 120.400 -0.017 0.000 2.063 81 K HA -0.129 4.188 4.320 -0.005 0.000 0.208 81 K C 1.747 178.335 176.600 -0.021 0.000 1.048 81 K CA 1.546 57.826 56.287 -0.011 0.000 0.928 81 K CB -0.148 32.355 32.500 0.005 0.000 0.713 81 K HN 0.422 nan 8.250 nan 0.000 0.442 82 L N 0.530 121.728 121.223 -0.041 0.000 2.612 82 L HA 0.057 4.394 4.340 -0.005 0.000 0.230 82 L C 1.195 178.015 176.870 -0.083 0.000 1.140 82 L CA 0.628 55.441 54.840 -0.044 0.000 0.896 82 L CB -0.195 41.854 42.059 -0.016 0.000 1.065 82 L HN 0.229 nan 8.230 nan 0.000 0.447 83 K N -0.393 119.955 120.400 -0.086 0.000 3.341 83 K HA -0.216 4.100 4.320 -0.005 0.000 0.305 83 K C 0.988 177.525 176.600 -0.106 0.000 1.270 83 K CA 1.375 57.615 56.287 -0.079 0.000 0.897 83 K CB -2.638 29.834 32.500 -0.046 0.000 1.264 83 K HN 0.411 nan 8.250 nan 0.000 0.468 84 Q N -0.651 119.036 119.800 -0.188 0.000 2.322 84 Q HA 0.340 4.677 4.340 -0.005 0.000 0.203 84 Q C 1.871 177.831 176.000 -0.068 0.000 0.923 84 Q CA 0.610 56.275 55.803 -0.229 0.000 0.949 84 Q CB -0.356 28.030 28.738 -0.587 0.000 1.039 84 Q HN 0.829 nan 8.270 nan 0.000 0.496 85 I N 1.397 121.945 120.570 -0.036 0.000 2.068 85 I HA -0.355 3.812 4.170 -0.005 0.000 0.238 85 I C 2.194 178.351 176.117 0.066 0.000 1.046 85 I CA 1.753 63.056 61.300 0.004 0.000 1.306 85 I CB -0.252 37.620 38.000 -0.213 0.000 1.023 85 I HN 0.243 nan 8.210 nan 0.000 0.399 86 E N 0.313 120.534 120.200 0.035 0.000 2.107 86 E HA -0.279 4.068 4.350 -0.005 0.000 0.191 86 E C 1.972 178.633 176.600 0.103 0.000 0.982 86 E CA 1.614 58.053 56.400 0.064 0.000 0.809 86 E CB -1.034 28.694 29.700 0.046 0.000 0.756 86 E HN 0.701 nan 8.360 nan 0.000 0.459 87 H N 1.372 120.437 119.070 -0.007 0.000 2.390 87 H HA -0.093 4.460 4.556 -0.005 0.000 0.298 87 H C 1.766 177.104 175.328 0.018 0.000 1.106 87 H CA 2.588 58.613 56.048 -0.037 0.000 1.297 87 H CB 0.061 29.746 29.762 -0.127 0.000 1.375 87 H HN 0.044 nan 8.280 nan 0.000 0.509 88 T N 0.760 115.413 114.554 0.164 0.000 2.698 88 T HA -0.058 4.289 4.350 -0.005 0.000 0.260 88 T C 2.189 176.993 174.700 0.174 0.000 1.044 88 T CA 1.272 63.466 62.100 0.157 0.000 1.149 88 T CB -0.291 68.672 68.868 0.159 0.000 0.864 88 T HN 0.245 nan 8.240 nan 0.000 0.419 89 L N 1.430 122.783 121.223 0.216 0.000 2.081 89 L HA -0.197 4.140 4.340 -0.005 0.000 0.212 89 L C 2.563 179.500 176.870 0.113 0.000 1.080 89 L CA 1.468 56.437 54.840 0.216 0.000 0.754 89 L CB -0.672 41.486 42.059 0.164 0.000 0.893 89 L HN 0.311 nan 8.230 nan 0.000 0.433 90 N N 0.064 118.814 118.700 0.085 0.000 2.142 90 N HA -0.237 4.500 4.740 -0.005 0.000 0.186 90 N C 1.846 177.423 175.510 0.110 0.000 1.023 90 N CA 1.449 54.559 53.050 0.100 0.000 0.852 90 N CB 0.006 38.547 38.487 0.090 0.000 0.998 90 N HN 0.282 nan 8.380 nan 0.000 0.424 91 E N -0.080 120.142 120.200 0.037 0.000 2.047 91 E HA -0.259 4.088 4.350 -0.005 0.000 0.191 91 E C 1.739 178.395 176.600 0.093 0.000 0.987 91 E CA 1.137 57.581 56.400 0.073 0.000 0.799 91 E CB -0.085 29.617 29.700 0.003 0.000 0.752 91 E HN 0.332 nan 8.360 nan 0.000 0.449 92 K N 1.360 121.816 120.400 0.094 0.000 2.009 92 K HA -0.228 4.089 4.320 -0.005 0.000 0.210 92 K C 2.122 178.700 176.600 -0.036 0.000 1.049 92 K CA 2.015 58.321 56.287 0.032 0.000 0.929 92 K CB -0.475 32.058 32.500 0.056 0.000 0.714 92 K HN -0.072 nan 8.250 nan 0.000 0.440 93 R N 0.495 120.973 120.500 -0.036 0.000 2.159 93 R HA 0.019 4.356 4.340 -0.005 0.000 0.237 93 R C 1.903 178.261 176.300 0.096 0.000 1.131 93 R CA 1.710 57.742 56.100 -0.114 0.000 0.982 93 R CB -0.405 29.741 30.300 -0.258 0.000 0.868 93 R HN 0.528 nan 8.270 nan 0.000 0.453 94 I N -0.670 120.043 120.570 0.239 0.000 2.385 94 I HA -0.139 4.028 4.170 -0.005 0.000 0.244 94 I C 1.878 178.084 176.117 0.149 0.000 1.089 94 I CA 0.573 62.100 61.300 0.380 0.000 1.410 94 I CB -0.159 38.026 38.000 0.308 0.000 1.117 94 I HN 0.112 nan 8.210 nan 0.000 0.429 95 L N 0.876 122.089 121.223 -0.017 0.000 2.129 95 L HA -0.255 4.081 4.340 -0.005 0.000 0.212 95 L C 2.608 179.471 176.870 -0.011 0.000 1.087 95 L CA 1.336 56.111 54.840 -0.108 0.000 0.757 95 L CB -0.552 41.458 42.059 -0.082 0.000 0.896 95 L HN 0.403 nan 8.230 nan 0.000 0.434 96 Q N 0.144 119.951 119.800 0.012 0.000 2.432 96 Q HA -0.052 4.284 4.340 -0.005 0.000 0.205 96 Q C 1.620 177.652 176.000 0.053 0.000 0.945 96 Q CA 1.323 57.123 55.803 -0.004 0.000 0.924 96 Q CB 0.300 28.992 28.738 -0.076 0.000 1.016 96 Q HN 0.469 nan 8.270 nan 0.000 0.503 97 A N -0.098 122.819 122.820 0.161 0.000 2.343 97 A HA 0.334 4.651 4.320 -0.005 0.000 0.223 97 A C 0.484 178.315 177.584 0.412 0.000 1.214 97 A CA -0.152 52.028 52.037 0.238 0.000 0.900 97 A CB 0.660 19.821 19.000 0.268 0.000 0.942 97 A HN 0.116 nan 8.150 nan 0.000 0.507 98 V N 0.479 120.585 119.914 0.320 0.000 2.612 98 V HA 0.647 4.764 4.120 -0.005 0.000 0.301 98 V C 0.020 176.261 176.094 0.245 0.000 1.046 98 V CA 0.362 62.857 62.300 0.325 0.000 0.946 98 V CB 1.401 33.322 31.823 0.163 0.000 1.003 98 V HN 0.568 nan 8.190 nan 0.000 0.459 99 N N 3.217 122.102 118.700 0.309 0.000 2.655 99 N HA 0.646 5.383 4.740 -0.005 0.000 0.277 99 N C -1.401 174.144 175.510 0.058 0.000 1.177 99 N CA -0.381 52.766 53.050 0.163 0.000 0.882 99 N CB 1.258 39.835 38.487 0.150 0.000 1.481 99 N HN 0.566 nan 8.380 nan 0.000 0.547 100 F N 2.023 121.837 119.950 -0.227 0.000 2.650 100 F HA 0.670 5.194 4.527 -0.005 0.000 0.310 100 F C -2.060 173.556 175.800 -0.306 0.000 1.112 100 F CA -1.704 56.065 58.000 -0.384 0.000 0.986 100 F CB 2.617 41.189 39.000 -0.712 0.000 1.285 100 F HN 0.264 nan 8.300 nan 0.000 0.440 101 P HA -0.154 nan 4.420 nan 0.000 0.217 101 P C 0.453 177.352 177.300 -0.668 0.000 1.151 101 P CA 1.770 64.244 63.100 -1.043 0.000 0.849 101 P CB -0.024 30.555 31.700 -1.868 0.000 0.787 102 F N -1.834 118.106 119.950 -0.018 0.000 2.750 102 F HA 0.293 4.817 4.527 -0.005 0.000 0.297 102 F C 0.576 176.492 175.800 0.193 0.000 1.138 102 F CA -0.497 57.575 58.000 0.120 0.000 1.346 102 F CB -0.729 38.368 39.000 0.161 0.000 0.965 102 F HN -0.232 nan 8.300 nan 0.000 0.514 103 L N 0.096 121.493 121.223 0.291 0.000 2.346 103 L HA 0.520 4.857 4.340 -0.005 0.000 0.276 103 L C 0.016 177.017 176.870 0.218 0.000 1.006 103 L CA -1.183 53.843 54.840 0.310 0.000 0.817 103 L CB 1.940 44.195 42.059 0.328 0.000 1.272 103 L HN -0.295 nan 8.230 nan 0.000 0.421 104 V N 2.493 122.558 119.914 0.251 0.000 2.814 104 V HA -0.063 4.054 4.120 -0.005 0.000 0.307 104 V C 0.551 176.728 176.094 0.138 0.000 1.089 104 V CA 0.214 62.633 62.300 0.198 0.000 1.212 104 V CB 0.512 32.475 31.823 0.233 0.000 0.912 104 V HN 0.628 nan 8.190 nan 0.000 0.497 105 K N 4.462 124.929 120.400 0.112 0.000 2.211 105 K HA 0.383 4.700 4.320 -0.005 0.000 0.275 105 K C -0.579 176.053 176.600 0.053 0.000 1.024 105 K CA -0.645 55.680 56.287 0.063 0.000 0.887 105 K CB 1.036 33.562 32.500 0.043 0.000 1.084 105 K HN 0.567 nan 8.250 nan 0.000 0.463 106 L N 5.894 127.122 121.223 0.009 0.000 2.342 106 L HA 0.073 4.410 4.340 -0.005 0.000 0.285 106 L C 1.007 177.806 176.870 -0.120 0.000 1.095 106 L CA -0.017 54.811 54.840 -0.020 0.000 0.843 106 L CB 0.519 42.566 42.059 -0.021 0.000 1.201 106 L HN 0.792 nan 8.230 nan 0.000 0.445 107 E N 4.831 124.901 120.200 -0.218 0.000 2.060 107 E HA 0.031 4.378 4.350 -0.005 0.000 0.189 107 E C -0.450 175.616 176.600 -0.890 0.000 0.974 107 E CA 1.041 57.062 56.400 -0.631 0.000 0.808 107 E CB 0.201 29.402 29.700 -0.831 0.000 0.768 107 E HN 0.422 nan 8.360 nan 0.000 0.453 108 F N -0.344 119.611 119.950 0.009 0.000 2.613 108 F HA 0.350 4.874 4.527 -0.005 0.000 0.310 108 F C 0.058 175.920 175.800 0.104 0.000 1.085 108 F CA -1.057 57.005 58.000 0.103 0.000 0.945 108 F CB 1.931 41.067 39.000 0.227 0.000 1.298 108 F HN -0.225 nan 8.300 nan 0.000 0.455 109 S N 1.378 117.287 115.700 0.349 0.000 2.618 109 S HA 0.976 5.443 4.470 -0.005 0.000 0.277 109 S C -1.240 173.597 174.600 0.395 0.000 1.138 109 S CA -0.675 57.632 58.200 0.177 0.000 0.844 109 S CB 2.728 65.874 63.200 -0.090 0.000 1.127 109 S HN 1.246 nan 8.310 nan 0.000 0.474 110 F N -2.094 118.065 119.950 0.349 0.000 3.093 110 F HA 0.644 5.168 4.527 -0.005 0.000 0.335 110 F C -2.092 173.991 175.800 0.473 0.000 1.096 110 F CA -1.083 57.107 58.000 0.318 0.000 0.861 110 F CB 0.287 39.369 39.000 0.137 0.000 1.485 110 F HN 0.951 nan 8.300 nan 0.000 0.448 111 K N 0.289 121.027 120.400 0.563 0.000 2.536 111 K HA 0.706 5.022 4.320 -0.005 0.000 0.269 111 K C -2.120 174.692 176.600 0.353 0.000 0.965 111 K CA -0.900 55.631 56.287 0.406 0.000 0.860 111 K CB 2.985 35.598 32.500 0.189 0.000 1.423 111 K HN 0.543 nan 8.250 nan 0.000 0.438 112 D N 0.335 120.924 120.400 0.315 0.000 2.595 112 D HA 0.222 4.858 4.640 -0.005 0.000 0.268 112 D C 0.676 177.045 176.300 0.115 0.000 1.181 112 D CA -0.684 53.443 54.000 0.211 0.000 1.085 112 D CB 0.544 41.490 40.800 0.243 0.000 1.186 112 D HN 0.524 nan 8.370 nan 0.000 0.621 113 N N -0.498 118.254 118.700 0.087 0.000 2.223 113 N HA -0.076 4.661 4.740 -0.005 0.000 0.185 113 N C 1.268 176.799 175.510 0.035 0.000 1.016 113 N CA 0.966 54.050 53.050 0.057 0.000 0.863 113 N CB 0.043 38.559 38.487 0.047 0.000 0.983 113 N HN 0.084 nan 8.380 nan 0.000 0.429 114 S N -0.378 115.343 115.700 0.035 0.000 2.566 114 S HA 0.215 4.681 4.470 -0.005 0.000 0.234 114 S C 0.412 174.957 174.600 -0.092 0.000 1.075 114 S CA -0.204 57.990 58.200 -0.010 0.000 0.926 114 S CB 0.536 63.742 63.200 0.009 0.000 0.811 114 S HN 0.276 nan 8.310 nan 0.000 0.518 115 N N 0.504 119.147 118.700 -0.095 0.000 2.545 115 N HA 0.563 5.300 4.740 -0.005 0.000 0.289 115 N C -1.217 174.012 175.510 -0.468 0.000 1.279 115 N CA -0.464 52.378 53.050 -0.346 0.000 0.824 115 N CB 1.042 39.203 38.487 -0.544 0.000 1.395 115 N HN 0.088 nan 8.380 nan 0.000 0.526 116 L N 0.572 121.337 121.223 -0.763 0.000 2.333 116 L HA 0.528 4.864 4.340 -0.005 0.000 0.269 116 L C -1.279 175.074 176.870 -0.862 0.000 1.010 116 L CA -0.785 53.583 54.840 -0.786 0.000 0.818 116 L CB 1.228 42.653 42.059 -1.058 0.000 1.306 116 L HN 0.443 nan 8.230 nan 0.000 0.430 117 Y N 1.862 121.959 120.300 -0.339 0.000 2.386 117 Y HA 0.551 5.098 4.550 -0.005 0.000 0.334 117 Y C -0.359 175.390 175.900 -0.251 0.000 1.002 117 Y CA -0.555 57.261 58.100 -0.473 0.000 1.068 117 Y CB 2.228 39.925 38.460 -1.273 0.000 1.203 117 Y HN 0.391 nan 8.280 nan 0.000 0.443 118 M N 4.254 123.834 119.600 -0.032 0.000 2.067 118 M HA 0.400 4.877 4.480 -0.005 0.000 0.286 118 M C -1.513 174.801 176.300 0.024 0.000 0.922 118 M CA -0.635 54.687 55.300 0.036 0.000 0.937 118 M CB 1.620 34.276 32.600 0.092 0.000 1.550 118 M HN 0.290 nan 8.290 nan 0.000 0.433 119 V N 5.155 125.096 119.914 0.044 0.000 2.385 119 V HA 0.432 4.548 4.120 -0.005 0.000 0.269 119 V C 0.245 176.387 176.094 0.081 0.000 1.043 119 V CA -0.213 62.115 62.300 0.047 0.000 0.906 119 V CB 0.872 32.736 31.823 0.068 0.000 0.995 119 V HN 0.776 nan 8.190 nan 0.000 0.467 120 M N 2.460 122.155 119.600 0.158 0.000 2.654 120 M HA 0.498 4.975 4.480 -0.005 0.000 0.310 120 M C 0.351 176.878 176.300 0.379 0.000 1.211 120 M CA -0.725 54.698 55.300 0.205 0.000 0.947 120 M CB 1.145 33.864 32.600 0.198 0.000 1.647 120 M HN 0.722 nan 8.290 nan 0.000 0.481 121 E N 0.898 121.305 120.200 0.344 0.000 2.452 121 E HA 0.026 4.372 4.350 -0.005 0.000 0.261 121 E C -1.118 175.702 176.600 0.367 0.000 0.987 121 E CA 0.100 56.733 56.400 0.388 0.000 0.926 121 E CB 0.007 29.852 29.700 0.242 0.000 0.934 121 E HN 0.501 nan 8.360 nan 0.000 0.452 122 Y N 2.292 122.715 120.300 0.206 0.000 2.359 122 Y HA 0.411 4.958 4.550 -0.005 0.000 0.334 122 Y C -0.363 175.635 175.900 0.163 0.000 1.058 122 Y CA -0.876 57.324 58.100 0.166 0.000 1.244 122 Y CB 0.802 39.337 38.460 0.125 0.000 1.187 122 Y HN 0.311 nan 8.280 nan 0.000 0.510 123 V N 7.964 127.778 119.914 -0.167 0.000 2.349 123 V HA 0.411 4.528 4.120 -0.005 0.000 0.284 123 V C 0.648 176.559 176.094 -0.305 0.000 1.014 123 V CA -0.005 62.188 62.300 -0.178 0.000 0.826 123 V CB 0.550 32.398 31.823 0.041 0.000 1.009 123 V HN 0.998 nan 8.190 nan 0.000 0.431 124 A N 3.752 126.312 122.820 -0.433 0.000 2.021 124 A HA 0.154 4.471 4.320 -0.005 0.000 0.216 124 A C 2.179 179.734 177.584 -0.048 0.000 1.163 124 A CA 1.273 53.144 52.037 -0.278 0.000 0.676 124 A CB -0.402 18.468 19.000 -0.217 0.000 0.818 124 A HN 0.956 nan 8.150 nan 0.000 0.453 125 G N -0.590 108.198 108.800 -0.020 0.000 2.501 125 G HA2 0.298 4.254 3.960 -0.005 0.000 0.220 125 G HA3 0.298 4.254 3.960 -0.005 0.000 0.220 125 G C 1.165 176.110 174.900 0.076 0.000 1.114 125 G CA 0.837 45.977 45.100 0.067 0.000 0.757 125 G HN 1.674 nan 8.290 nan 0.000 0.559 126 G N -0.179 108.575 108.800 -0.076 0.000 2.693 126 G HA2 0.059 4.015 3.960 -0.005 0.000 0.226 126 G HA3 0.059 4.015 3.960 -0.005 0.000 0.226 126 G C -0.311 174.546 174.900 -0.072 0.000 1.354 126 G CA 0.019 44.995 45.100 -0.207 0.000 0.873 126 G HN 1.000 nan 8.290 nan 0.000 0.562 127 E N -0.948 119.173 120.200 -0.131 0.000 2.222 127 E HA 0.626 4.973 4.350 -0.005 0.000 0.272 127 E C 1.611 178.185 176.600 -0.044 0.000 0.982 127 E CA -0.345 56.041 56.400 -0.023 0.000 0.842 127 E CB 1.354 31.078 29.700 0.041 0.000 1.144 127 E HN 0.902 nan 8.360 nan 0.000 0.397 128 M N 1.840 121.477 119.600 0.062 0.000 2.260 128 M HA -0.127 4.349 4.480 -0.005 0.000 0.261 128 M C 1.109 177.466 176.300 0.093 0.000 1.066 128 M CA 1.472 56.833 55.300 0.102 0.000 1.082 128 M CB -0.189 32.399 32.600 -0.020 0.000 1.388 128 M HN 0.722 nan 8.290 nan 0.000 0.419 129 F N 1.447 121.367 119.950 -0.049 0.000 2.046 129 F HA -0.273 4.251 4.527 -0.005 0.000 0.297 129 F C 2.631 178.405 175.800 -0.043 0.000 1.123 129 F CA 2.438 60.413 58.000 -0.042 0.000 1.199 129 F CB -0.994 37.984 39.000 -0.036 0.000 0.972 129 F HN 0.447 nan 8.300 nan 0.000 0.474 130 S N 0.012 115.558 115.700 -0.256 0.000 2.353 130 S HA -0.304 4.163 4.470 -0.005 0.000 0.222 130 S C 2.096 176.544 174.600 -0.253 0.000 1.035 130 S CA 1.586 59.563 58.200 -0.372 0.000 1.025 130 S CB -1.326 61.716 63.200 -0.265 0.000 0.902 130 S HN 0.600 nan 8.310 nan 0.000 0.440 131 H N 1.677 120.725 119.070 -0.037 0.000 2.289 131 H HA -0.059 4.494 4.556 -0.005 0.000 0.296 131 H C 2.317 177.714 175.328 0.115 0.000 1.091 131 H CA 1.726 57.801 56.048 0.046 0.000 1.274 131 H CB -1.100 28.721 29.762 0.098 0.000 1.364 131 H HN 0.409 nan 8.280 nan 0.000 0.490 132 L N 1.205 122.584 121.223 0.259 0.000 2.013 132 L HA -0.246 4.091 4.340 -0.005 0.000 0.212 132 L C 2.840 179.699 176.870 -0.019 0.000 1.073 132 L CA 2.712 57.635 54.840 0.139 0.000 0.753 132 L CB -1.005 40.915 42.059 -0.232 0.000 0.890 132 L HN 0.262 nan 8.230 nan 0.000 0.432 133 R N -0.301 120.079 120.500 -0.201 0.000 2.082 133 R HA -0.141 4.196 4.340 -0.005 0.000 0.234 133 R C 2.474 178.720 176.300 -0.091 0.000 1.136 133 R CA 3.077 59.039 56.100 -0.231 0.000 0.935 133 R CB -1.913 28.105 30.300 -0.470 0.000 0.842 133 R HN 0.564 nan 8.270 nan 0.000 0.430 134 R N 1.299 121.762 120.500 -0.062 0.000 2.136 134 R HA -0.069 4.268 4.340 -0.005 0.000 0.242 134 R C 2.471 178.796 176.300 0.041 0.000 1.131 134 R CA 2.304 58.406 56.100 0.003 0.000 0.937 134 R CB -1.575 28.755 30.300 0.049 0.000 0.863 134 R HN 1.144 nan 8.270 nan 0.000 0.435 135 I N -3.416 117.214 120.570 0.100 0.000 3.812 135 I HA 0.448 4.614 4.170 -0.005 0.000 0.320 135 I C 1.469 177.661 176.117 0.126 0.000 1.276 135 I CA 0.912 62.282 61.300 0.115 0.000 1.164 135 I CB 0.193 38.282 38.000 0.148 0.000 1.009 135 I HN 0.621 nan 8.210 nan 0.000 0.431 136 G N 2.823 111.678 108.800 0.091 0.000 5.155 136 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.239 136 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.239 136 G C 0.473 175.419 174.900 0.075 0.000 1.409 136 G CA 0.536 45.676 45.100 0.066 0.000 0.927 136 G HN 0.749 nan 8.290 nan 0.000 0.710 137 R N -1.190 119.405 120.500 0.157 0.000 2.844 137 R HA 0.760 5.096 4.340 -0.005 0.000 0.264 137 R C -1.534 175.091 176.300 0.541 0.000 1.077 137 R CA -1.012 55.184 56.100 0.160 0.000 0.953 137 R CB 0.603 30.934 30.300 0.050 0.000 1.272 137 R HN 0.390 nan 8.270 nan 0.000 0.447 138 F N 0.811 120.754 119.950 -0.011 0.000 2.532 138 F HA 0.420 4.944 4.527 -0.005 0.000 0.321 138 F C 0.701 176.520 175.800 0.032 0.000 1.089 138 F CA -1.628 56.376 58.000 0.006 0.000 0.926 138 F CB 2.100 40.915 39.000 -0.308 0.000 1.168 138 F HN 0.736 nan 8.300 nan 0.000 0.459 139 S N 1.083 116.957 115.700 0.289 0.000 2.580 139 S HA 0.095 4.562 4.470 -0.005 0.000 0.266 139 S C 0.887 175.567 174.600 0.134 0.000 1.354 139 S CA -0.327 57.956 58.200 0.139 0.000 1.008 139 S CB 0.713 63.956 63.200 0.070 0.000 0.898 139 S HN 0.685 nan 8.310 nan 0.000 0.555 140 E N 1.192 121.433 120.200 0.068 0.000 2.106 140 E HA -0.066 4.281 4.350 -0.005 0.000 0.192 140 E C -0.830 175.752 176.600 -0.029 0.000 0.984 140 E CA 1.131 57.592 56.400 0.102 0.000 0.806 140 E CB -1.091 28.688 29.700 0.132 0.000 0.750 140 E HN 0.626 nan 8.360 nan 0.000 0.458 141 P HA -0.119 nan 4.420 nan 0.000 0.222 141 P C 0.997 178.248 177.300 -0.081 0.000 1.153 141 P CA 1.082 64.075 63.100 -0.178 0.000 0.798 141 P CB -0.029 31.568 31.700 -0.173 0.000 0.796 142 H N -0.049 118.945 119.070 -0.128 0.000 2.276 142 H HA -0.038 4.515 4.556 -0.005 0.000 0.301 142 H C 1.885 177.212 175.328 -0.000 0.000 1.073 142 H CA 1.199 57.162 56.048 -0.141 0.000 1.311 142 H CB -0.142 29.545 29.762 -0.124 0.000 1.379 142 H HN -0.033 nan 8.280 nan 0.000 0.494 143 A N 1.530 124.458 122.820 0.180 0.000 1.908 143 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 143 A C 2.433 180.173 177.584 0.259 0.000 1.181 143 A CA 1.701 53.906 52.037 0.281 0.000 0.627 143 A CB -0.780 18.371 19.000 0.251 0.000 0.818 143 A HN 0.520 nan 8.150 nan 0.000 0.445 144 R N -1.669 118.898 120.500 0.112 0.000 2.120 144 R HA -0.174 4.163 4.340 -0.005 0.000 0.234 144 R C 1.927 178.237 176.300 0.018 0.000 1.123 144 R CA 1.788 57.832 56.100 -0.093 0.000 0.975 144 R CB -0.441 29.403 30.300 -0.760 0.000 0.866 144 R HN 0.517 nan 8.270 nan 0.000 0.446 145 F N 0.747 120.562 119.950 -0.226 0.000 2.075 145 F HA -0.235 4.289 4.527 -0.005 0.000 0.297 145 F C 1.465 177.089 175.800 -0.292 0.000 1.113 145 F CA 1.471 59.258 58.000 -0.355 0.000 1.218 145 F CB -0.749 37.928 39.000 -0.537 0.000 0.984 145 F HN -0.029 nan 8.300 nan 0.000 0.472 146 Y N 0.633 120.788 120.300 -0.242 0.000 2.181 146 Y HA -0.094 4.452 4.550 -0.005 0.000 0.288 146 Y C 2.715 178.513 175.900 -0.170 0.000 1.146 146 Y CA 0.970 58.887 58.100 -0.306 0.000 1.164 146 Y CB -1.698 36.738 38.460 -0.040 0.000 0.982 146 Y HN 0.183 nan 8.280 nan 0.000 0.515 147 A N 0.274 123.211 122.820 0.194 0.000 1.908 147 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 147 A C 2.530 180.257 177.584 0.239 0.000 1.181 147 A CA 2.035 54.255 52.037 0.305 0.000 0.627 147 A CB -1.296 18.059 19.000 0.591 0.000 0.818 147 A HN 0.407 nan 8.150 nan 0.000 0.445 148 A N -0.824 122.081 122.820 0.142 0.000 1.917 148 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 148 A C 2.124 179.696 177.584 -0.021 0.000 1.182 148 A CA 1.875 53.883 52.037 -0.048 0.000 0.633 148 A CB -0.615 18.158 19.000 -0.378 0.000 0.819 148 A HN 0.670 nan 8.150 nan 0.000 0.448 149 Q N -0.902 118.734 119.800 -0.273 0.000 2.124 149 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 149 Q C 1.979 177.874 176.000 -0.175 0.000 0.977 149 Q CA 1.309 56.839 55.803 -0.454 0.000 0.850 149 Q CB -0.218 28.037 28.738 -0.805 0.000 0.901 149 Q HN 0.635 nan 8.270 nan 0.000 0.429 150 I N -0.136 120.340 120.570 -0.157 0.000 2.202 150 I HA -0.196 3.971 4.170 -0.005 0.000 0.242 150 I C 2.324 178.277 176.117 -0.274 0.000 1.091 150 I CA 0.941 62.050 61.300 -0.317 0.000 1.368 150 I CB -1.339 36.445 38.000 -0.359 0.000 1.058 150 I HN 0.044 nan 8.210 nan 0.000 0.410 151 V N 1.321 121.271 119.914 0.059 0.000 2.278 151 V HA -0.302 3.815 4.120 -0.005 0.000 0.251 151 V C 2.680 178.940 176.094 0.277 0.000 1.062 151 V CA 1.785 64.261 62.300 0.293 0.000 1.038 151 V CB -0.756 31.242 31.823 0.292 0.000 0.646 151 V HN 0.336 nan 8.190 nan 0.000 0.447 152 L N -0.370 121.036 121.223 0.305 0.000 2.046 152 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 152 L C 2.647 179.681 176.870 0.273 0.000 1.077 152 L CA 2.099 57.182 54.840 0.405 0.000 0.747 152 L CB -0.982 41.502 42.059 0.708 0.000 0.896 152 L HN 0.387 nan 8.230 nan 0.000 0.432 153 T N -0.457 114.240 114.554 0.238 0.000 2.788 153 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 153 T C 1.662 176.366 174.700 0.006 0.000 1.044 153 T CA 1.122 63.266 62.100 0.073 0.000 1.139 153 T CB -0.222 68.708 68.868 0.103 0.000 0.867 153 T HN 0.054 nan 8.240 nan 0.000 0.454 154 F N 1.544 121.380 119.950 -0.189 0.000 2.146 154 F HA 0.081 4.605 4.527 -0.005 0.000 0.298 154 F C 2.491 178.048 175.800 -0.405 0.000 1.096 154 F CA 0.255 57.920 58.000 -0.558 0.000 1.275 154 F CB -1.077 37.396 39.000 -0.878 0.000 1.008 154 F HN 0.258 nan 8.300 nan 0.000 0.480 155 E N -0.616 119.699 120.200 0.191 0.000 2.097 155 E HA -0.324 4.022 4.350 -0.005 0.000 0.196 155 E C 2.290 178.919 176.600 0.048 0.000 1.000 155 E CA 1.671 58.191 56.400 0.199 0.000 0.804 155 E CB -0.507 29.312 29.700 0.198 0.000 0.740 155 E HN 0.429 nan 8.360 nan 0.000 0.454 156 Y N 0.948 121.117 120.300 -0.218 0.000 2.109 156 Y HA -0.176 4.371 4.550 -0.005 0.000 0.285 156 Y C 1.980 177.708 175.900 -0.288 0.000 1.131 156 Y CA 1.775 59.647 58.100 -0.381 0.000 1.121 156 Y CB -0.468 37.400 38.460 -0.987 0.000 0.987 156 Y HN 0.025 nan 8.280 nan 0.000 0.495 157 L N -0.708 120.266 121.223 -0.416 0.000 2.017 157 L HA -0.264 4.073 4.340 -0.005 0.000 0.208 157 L C 2.587 179.286 176.870 -0.285 0.000 1.073 157 L CA 1.460 56.042 54.840 -0.429 0.000 0.745 157 L CB -0.803 41.181 42.059 -0.125 0.000 0.894 157 L HN 0.311 nan 8.230 nan 0.000 0.432 158 H N -0.349 118.610 119.070 -0.185 0.000 2.387 158 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 158 H C 2.610 177.834 175.328 -0.174 0.000 1.099 158 H CA 1.252 57.216 56.048 -0.140 0.000 1.315 158 H CB -0.682 29.073 29.762 -0.011 0.000 1.380 158 H HN 0.423 nan 8.280 nan 0.000 0.513 159 S N 0.870 116.518 115.700 -0.087 0.000 2.402 159 S HA -0.108 4.358 4.470 -0.005 0.000 0.233 159 S C 1.807 176.260 174.600 -0.245 0.000 1.030 159 S CA 1.259 59.366 58.200 -0.155 0.000 1.003 159 S CB -0.214 62.868 63.200 -0.197 0.000 0.813 159 S HN 0.074 nan 8.310 nan 0.000 0.477 160 L N 1.107 122.085 121.223 -0.409 0.000 2.611 160 L HA 0.217 4.554 4.340 -0.005 0.000 0.229 160 L C -0.073 176.585 176.870 -0.353 0.000 1.137 160 L CA 0.293 54.824 54.840 -0.516 0.000 0.901 160 L CB -0.559 40.831 42.059 -1.115 0.000 1.098 160 L HN 0.296 nan 8.230 nan 0.000 0.456 161 D N 0.234 120.502 120.400 -0.220 0.000 2.775 161 D HA -0.197 4.440 4.640 -0.005 0.000 0.235 161 D C -0.136 176.073 176.300 -0.151 0.000 1.120 161 D CA 0.636 54.544 54.000 -0.153 0.000 0.708 161 D CB -1.105 39.615 40.800 -0.133 0.000 1.084 161 D HN 0.219 nan 8.370 nan 0.000 0.434 162 L N 0.736 121.880 121.223 -0.131 0.000 2.356 162 L HA 0.527 4.864 4.340 -0.005 0.000 0.277 162 L C 0.629 177.534 176.870 0.059 0.000 0.996 162 L CA -0.766 54.033 54.840 -0.068 0.000 0.822 162 L CB 1.821 43.801 42.059 -0.132 0.000 1.256 162 L HN -0.103 nan 8.230 nan 0.000 0.413 163 I N 2.347 122.949 120.570 0.054 0.000 2.359 163 I HA 0.092 4.259 4.170 -0.005 0.000 0.294 163 I C 0.237 176.429 176.117 0.124 0.000 0.987 163 I CA -0.438 60.902 61.300 0.065 0.000 1.225 163 I CB 1.682 39.691 38.000 0.014 0.000 1.366 163 I HN 0.624 nan 8.210 nan 0.000 0.466 164 Y N 6.219 126.484 120.300 -0.059 0.000 2.231 164 Y HA 0.021 4.568 4.550 -0.005 0.000 0.294 164 Y C 1.460 177.354 175.900 -0.010 0.000 1.120 164 Y CA 0.908 58.984 58.100 -0.039 0.000 1.141 164 Y CB 0.175 38.608 38.460 -0.044 0.000 1.022 164 Y HN 0.523 nan 8.280 nan 0.000 0.523 165 R N 0.184 120.583 120.500 -0.168 0.000 3.953 165 R HA -0.239 4.098 4.340 -0.005 0.000 0.340 165 R C -0.480 175.621 176.300 -0.331 0.000 1.195 165 R CA 1.103 57.089 56.100 -0.189 0.000 0.929 165 R CB -1.980 28.282 30.300 -0.063 0.000 1.402 165 R HN 0.401 nan 8.270 nan 0.000 0.540 166 D N -0.265 119.790 120.400 -0.575 0.000 2.704 166 D HA 0.094 4.731 4.640 -0.005 0.000 0.291 166 D C -0.646 175.562 176.300 -0.154 0.000 1.610 166 D CA -0.396 53.315 54.000 -0.482 0.000 0.807 166 D CB 0.339 40.770 40.800 -0.617 0.000 1.233 166 D HN 0.019 nan 8.370 nan 0.000 0.445 167 L N 2.542 123.853 121.223 0.147 0.000 2.540 167 L HA 0.239 4.576 4.340 -0.005 0.000 0.276 167 L C -0.156 176.523 176.870 -0.318 0.000 1.212 167 L CA 0.989 55.957 54.840 0.213 0.000 0.893 167 L CB -0.362 41.919 42.059 0.371 0.000 1.138 167 L HN 0.230 nan 8.230 nan 0.000 0.491 168 K N 2.877 123.058 120.400 -0.365 0.000 2.712 168 K HA 0.283 4.600 4.320 -0.005 0.000 0.274 168 K C -2.850 173.615 176.600 -0.226 0.000 1.025 168 K CA -1.100 54.788 56.287 -0.666 0.000 0.904 168 K CB 0.130 32.277 32.500 -0.588 0.000 1.392 168 K HN 0.079 nan 8.250 nan 0.000 0.392 169 P HA -0.303 nan 4.420 nan 0.000 0.217 169 P C 0.530 177.866 177.300 0.060 0.000 1.158 169 P CA 1.715 64.839 63.100 0.040 0.000 0.887 169 P CB 0.050 31.864 31.700 0.192 0.000 0.792 170 E N -1.609 118.595 120.200 0.006 0.000 2.516 170 E HA -0.094 4.253 4.350 -0.005 0.000 0.199 170 E C 0.763 177.367 176.600 0.007 0.000 1.069 170 E CA 0.716 57.106 56.400 -0.015 0.000 0.876 170 E CB -0.906 28.666 29.700 -0.213 0.000 0.843 170 E HN 0.298 nan 8.360 nan 0.000 0.530 171 N N 0.434 119.140 118.700 0.010 0.000 2.236 171 N HA 0.161 4.898 4.740 -0.005 0.000 0.196 171 N C -0.215 175.332 175.510 0.062 0.000 1.114 171 N CA 0.125 53.209 53.050 0.057 0.000 0.859 171 N CB 0.538 39.082 38.487 0.095 0.000 0.982 171 N HN 0.169 nan 8.380 nan 0.000 0.493 172 L N 1.823 123.068 121.223 0.036 0.000 2.297 172 L HA 0.404 4.741 4.340 -0.005 0.000 0.277 172 L C -0.233 176.666 176.870 0.048 0.000 1.040 172 L CA -0.436 54.418 54.840 0.025 0.000 0.867 172 L CB 0.845 42.887 42.059 -0.029 0.000 1.244 172 L HN -0.195 nan 8.230 nan 0.000 0.433 173 L N 4.149 125.423 121.223 0.085 0.000 2.426 173 L HA 0.365 4.702 4.340 -0.005 0.000 0.271 173 L C -0.004 176.932 176.870 0.110 0.000 1.169 173 L CA -0.136 54.764 54.840 0.101 0.000 0.836 173 L CB 0.993 43.130 42.059 0.129 0.000 1.112 173 L HN 0.489 nan 8.230 nan 0.000 0.465 174 I N 2.318 122.963 120.570 0.125 0.000 2.354 174 I HA 0.144 4.311 4.170 -0.005 0.000 0.286 174 I C -0.219 175.979 176.117 0.135 0.000 1.007 174 I CA -0.857 60.532 61.300 0.149 0.000 1.167 174 I CB 1.415 39.519 38.000 0.173 0.000 1.320 174 I HN 0.616 nan 8.210 nan 0.000 0.458 175 D N 4.598 125.089 120.400 0.152 0.000 2.377 175 D HA 0.140 4.777 4.640 -0.005 0.000 0.245 175 D C 1.143 177.504 176.300 0.101 0.000 1.196 175 D CA -0.236 53.832 54.000 0.113 0.000 0.962 175 D CB 0.757 41.632 40.800 0.125 0.000 1.127 175 D HN 0.530 nan 8.370 nan 0.000 0.471 176 Q N -0.268 119.567 119.800 0.059 0.000 2.234 176 Q HA -0.232 4.105 4.340 -0.005 0.000 0.206 176 Q C 1.986 178.026 176.000 0.066 0.000 0.980 176 Q CA 2.247 58.077 55.803 0.044 0.000 0.869 176 Q CB -1.107 27.644 28.738 0.022 0.000 0.912 176 Q HN 0.757 nan 8.270 nan 0.000 0.436 177 Q N -1.651 118.208 119.800 0.099 0.000 2.482 177 Q HA 0.248 4.584 4.340 -0.005 0.000 0.209 177 Q C 1.271 177.440 176.000 0.282 0.000 0.961 177 Q CA 0.607 56.490 55.803 0.134 0.000 0.945 177 Q CB -0.090 28.690 28.738 0.069 0.000 1.012 177 Q HN 0.848 nan 8.270 nan 0.000 0.515 178 G N -0.415 108.543 108.800 0.262 0.000 2.199 178 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.254 178 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.254 178 G C -0.264 174.900 174.900 0.439 0.000 0.982 178 G CA 0.142 45.413 45.100 0.285 0.000 0.632 178 G HN 0.416 nan 8.290 nan 0.000 0.529 179 Y N 0.121 120.573 120.300 0.253 0.000 2.301 179 Y HA 0.586 5.133 4.550 -0.005 0.000 0.328 179 Y C 1.478 177.473 175.900 0.159 0.000 1.242 179 Y CA -0.916 57.312 58.100 0.213 0.000 1.323 179 Y CB 0.762 39.344 38.460 0.204 0.000 1.266 179 Y HN 0.131 nan 8.280 nan 0.000 0.527 180 I N 2.466 123.137 120.570 0.168 0.000 2.634 180 I HA 0.020 4.186 4.170 -0.005 0.000 0.284 180 I C -0.322 175.917 176.117 0.202 0.000 1.124 180 I CA 0.368 61.734 61.300 0.109 0.000 1.417 180 I CB 0.510 38.495 38.000 -0.025 0.000 1.396 180 I HN 0.487 nan 8.210 nan 0.000 0.571 181 Q N 5.087 124.995 119.800 0.180 0.000 2.292 181 Q HA 0.384 4.721 4.340 -0.005 0.000 0.270 181 Q C -1.281 174.822 176.000 0.172 0.000 1.024 181 Q CA -0.711 55.220 55.803 0.213 0.000 0.768 181 Q CB 2.681 31.540 28.738 0.202 0.000 1.250 181 Q HN 0.384 nan 8.270 nan 0.000 0.447 182 V N 2.255 122.278 119.914 0.182 0.000 2.530 182 V HA 0.302 4.419 4.120 -0.005 0.000 0.282 182 V C 0.416 176.652 176.094 0.236 0.000 1.048 182 V CA 0.104 62.472 62.300 0.112 0.000 0.997 182 V CB 1.330 33.131 31.823 -0.037 0.000 0.987 182 V HN 0.728 nan 8.190 nan 0.000 0.477 183 T N 2.602 117.271 114.554 0.192 0.000 2.930 183 T HA 0.518 4.865 4.350 -0.005 0.000 0.290 183 T C -0.844 173.992 174.700 0.227 0.000 1.052 183 T CA -0.193 62.078 62.100 0.284 0.000 1.017 183 T CB 1.201 70.207 68.868 0.230 0.000 1.137 183 T HN 0.957 nan 8.240 nan 0.000 0.511 184 D N 0.938 121.536 120.400 0.329 0.000 4.669 184 D HA -0.150 4.486 4.640 -0.005 0.000 0.240 184 D C -0.864 175.528 176.300 0.154 0.000 1.111 184 D CA 0.401 54.550 54.000 0.248 0.000 1.179 184 D CB -1.206 39.687 40.800 0.156 0.000 0.750 184 D HN 0.436 nan 8.370 nan 0.000 0.360 185 F N 1.347 121.410 119.950 0.189 0.000 2.791 185 F HA 0.402 4.925 4.527 -0.006 0.000 0.308 185 F C 2.099 177.905 175.800 0.011 0.000 1.138 185 F CA 0.072 58.178 58.000 0.176 0.000 1.294 185 F CB 0.759 39.885 39.000 0.210 0.000 0.975 185 F HN 0.388 nan 8.300 nan 0.000 0.512 186 G N -0.122 108.698 108.800 0.034 0.000 2.442 186 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.219 186 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.219 186 G C 1.149 175.833 174.900 -0.361 0.000 1.141 186 G CA 0.912 45.790 45.100 -0.369 0.000 0.763 186 G HN 0.318 nan 8.290 nan 0.000 0.554 187 F N 1.204 121.179 119.950 0.042 0.000 2.653 187 F HA 0.589 5.113 4.527 -0.006 0.000 0.304 187 F C 1.377 177.185 175.800 0.013 0.000 1.092 187 F CA -1.008 57.018 58.000 0.043 0.000 1.279 187 F CB 0.350 39.352 39.000 0.004 0.000 1.044 187 F HN 0.154 nan 8.300 nan 0.000 0.564 188 A N 1.068 123.995 122.820 0.179 0.000 2.409 188 A HA 0.643 4.960 4.320 -0.005 0.000 0.262 188 A C 0.339 178.041 177.584 0.197 0.000 1.113 188 A CA 0.002 52.165 52.037 0.209 0.000 0.790 188 A CB -0.111 19.126 19.000 0.396 0.000 1.046 188 A HN 0.234 nan 8.150 nan 0.000 0.496 189 K N 2.338 122.829 120.400 0.151 0.000 2.375 189 K HA 0.651 4.968 4.320 -0.005 0.000 0.249 189 K C -0.326 176.307 176.600 0.054 0.000 0.942 189 K CA -0.802 55.556 56.287 0.118 0.000 0.806 189 K CB 1.174 33.736 32.500 0.102 0.000 1.227 189 K HN 0.840 nan 8.250 nan 0.000 0.430 190 R N 1.734 122.251 120.500 0.028 0.000 2.205 190 R HA 0.485 4.822 4.340 -0.005 0.000 0.342 190 R C -1.254 175.021 176.300 -0.042 0.000 1.058 190 R CA -0.252 55.808 56.100 -0.067 0.000 0.904 190 R CB 0.131 30.317 30.300 -0.190 0.000 1.089 190 R HN 0.465 nan 8.270 nan 0.000 0.471 191 V N 3.461 123.337 119.914 -0.063 0.000 2.488 191 V HA 0.259 4.376 4.120 -0.005 0.000 0.293 191 V C 0.886 176.930 176.094 -0.083 0.000 1.027 191 V CA -0.745 61.516 62.300 -0.065 0.000 0.862 191 V CB 1.086 32.855 31.823 -0.090 0.000 1.008 191 V HN 0.818 nan 8.190 nan 0.000 0.428 192 K N 3.103 123.464 120.400 -0.065 0.000 2.076 192 K HA 0.299 4.616 4.320 -0.005 0.000 0.204 192 K C 1.513 178.069 176.600 -0.074 0.000 1.051 192 K CA 1.362 57.611 56.287 -0.064 0.000 0.949 192 K CB -0.498 31.977 32.500 -0.041 0.000 0.726 192 K HN 0.943 nan 8.250 nan 0.000 0.443 193 G N -0.380 108.377 108.800 -0.072 0.000 3.142 193 G HA2 0.440 4.397 3.960 -0.005 0.000 0.178 193 G HA3 0.440 4.397 3.960 -0.005 0.000 0.178 193 G C 0.562 175.360 174.900 -0.170 0.000 1.941 193 G CA 0.890 45.938 45.100 -0.086 0.000 0.902 193 G HN 0.905 nan 8.290 nan 0.000 0.517 194 R N -2.094 118.259 120.500 -0.246 0.000 2.867 194 R HA 0.792 5.129 4.340 -0.005 0.000 0.268 194 R C -0.631 175.237 176.300 -0.719 0.000 1.014 194 R CA 0.071 55.857 56.100 -0.523 0.000 0.946 194 R CB 1.245 31.177 30.300 -0.613 0.000 1.208 194 R HN 0.851 nan 8.270 nan 0.000 0.477 195 T N -0.296 113.585 114.554 -1.122 0.000 2.816 195 T HA 0.808 5.154 4.350 -0.005 0.000 0.299 195 T C -1.388 172.593 174.700 -1.199 0.000 1.230 195 T CA -0.420 61.164 62.100 -0.860 0.000 1.007 195 T CB 1.074 69.613 68.868 -0.549 0.000 1.289 195 T HN 0.506 nan 8.240 nan 0.000 0.508 199 C N 0.797 119.943 119.300 -0.257 0.000 4.353 199 C HA 0.705 5.162 4.460 -0.005 0.000 0.551 199 C C 1.140 175.818 174.990 -0.521 0.000 1.201 199 C CA 0.220 58.885 59.018 -0.589 0.000 2.548 199 C CB -0.191 26.786 27.740 -1.272 0.000 3.594 199 C HN 0.944 nan 8.230 nan 0.000 0.452 200 G N 2.585 111.172 108.800 -0.356 0.000 2.569 200 G HA2 0.452 4.409 3.960 -0.005 0.000 0.249 200 G HA3 0.452 4.409 3.960 -0.005 0.000 0.249 200 G C 0.174 175.001 174.900 -0.121 0.000 1.216 200 G CA 0.813 45.777 45.100 -0.227 0.000 0.845 200 G HN 0.761 nan 8.290 nan 0.000 0.568 201 T N 0.942 115.459 114.554 -0.062 0.000 2.946 201 T HA 0.125 4.471 4.350 -0.005 0.000 0.312 201 T C -1.556 173.154 174.700 0.018 0.000 1.066 201 T CA -0.720 61.380 62.100 -0.001 0.000 1.138 201 T CB 1.171 70.059 68.868 0.034 0.000 1.014 201 T HN 0.224 nan 8.240 nan 0.000 0.544 202 P HA -0.116 nan 4.420 nan 0.000 0.217 202 P C 1.173 178.370 177.300 -0.172 0.000 1.148 202 P CA 1.065 64.001 63.100 -0.273 0.000 0.834 202 P CB 0.064 31.537 31.700 -0.378 0.000 0.783 203 E N -2.757 117.470 120.200 0.044 0.000 2.358 203 E HA -0.097 4.250 4.350 -0.005 0.000 0.195 203 E C 0.916 177.546 176.600 0.051 0.000 1.010 203 E CA 0.850 57.300 56.400 0.083 0.000 0.856 203 E CB -0.409 29.379 29.700 0.147 0.000 0.795 203 E HN 0.432 nan 8.360 nan 0.000 0.504 204 Y N -0.486 119.880 120.300 0.110 0.000 2.481 204 Y HA 0.264 4.810 4.550 -0.005 0.000 0.247 204 Y C 0.213 176.232 175.900 0.199 0.000 1.151 204 Y CA -0.398 57.823 58.100 0.201 0.000 1.238 204 Y CB 0.441 38.983 38.460 0.137 0.000 1.179 204 Y HN -0.126 nan 8.280 nan 0.000 0.524 205 L N 1.048 122.337 121.223 0.110 0.000 2.453 205 L HA 0.260 4.597 4.340 -0.005 0.000 0.272 205 L C 0.691 177.328 176.870 -0.389 0.000 1.182 205 L CA -0.506 54.258 54.840 -0.126 0.000 0.858 205 L CB 0.377 42.321 42.059 -0.192 0.000 1.120 205 L HN 0.090 nan 8.230 nan 0.000 0.474 206 A N 5.241 127.684 122.820 -0.627 0.000 2.340 206 A HA 0.408 4.725 4.320 -0.005 0.000 0.268 206 A C -1.503 175.567 177.584 -0.856 0.000 1.100 206 A CA -1.366 49.933 52.037 -1.229 0.000 0.803 206 A CB 0.319 18.848 19.000 -0.786 0.000 1.043 206 A HN 0.590 nan 8.150 nan 0.000 0.488 207 P HA -0.265 nan 4.420 nan 0.000 0.219 207 P C 0.925 178.022 177.300 -0.340 0.000 1.161 207 P CA 2.131 64.898 63.100 -0.556 0.000 0.909 207 P CB 0.086 31.478 31.700 -0.513 0.000 0.793 208 E N -0.579 119.439 120.200 -0.303 0.000 2.086 208 E HA -0.211 4.136 4.350 -0.005 0.000 0.205 208 E C 2.048 178.569 176.600 -0.132 0.000 1.027 208 E CA 1.366 57.669 56.400 -0.162 0.000 0.830 208 E CB -1.266 28.369 29.700 -0.109 0.000 0.751 208 E HN 0.290 nan 8.360 nan 0.000 0.456 209 I N 0.433 120.855 120.570 -0.248 0.000 2.163 209 I HA -0.277 3.889 4.170 -0.005 0.000 0.243 209 I C 2.316 178.374 176.117 -0.099 0.000 1.085 209 I CA 1.212 62.374 61.300 -0.230 0.000 1.347 209 I CB -0.339 37.363 38.000 -0.497 0.000 1.044 209 I HN 0.081 nan 8.210 nan 0.000 0.408 210 I N 0.436 120.929 120.570 -0.129 0.000 2.361 210 I HA -0.252 3.915 4.170 -0.005 0.000 0.251 210 I C 1.795 177.889 176.117 -0.038 0.000 1.133 210 I CA 1.315 62.587 61.300 -0.047 0.000 1.413 210 I CB -0.140 37.834 38.000 -0.044 0.000 1.073 210 I HN 0.219 nan 8.210 nan 0.000 0.424 211 L N 0.027 121.221 121.223 -0.048 0.000 2.629 211 L HA 0.147 4.484 4.340 -0.005 0.000 0.230 211 L C 0.807 177.696 176.870 0.033 0.000 1.151 211 L CA -0.111 54.717 54.840 -0.021 0.000 0.924 211 L CB -0.339 41.698 42.059 -0.037 0.000 1.137 211 L HN 0.128 nan 8.230 nan 0.000 0.457 212 S N -0.436 115.306 115.700 0.070 0.000 3.533 212 S HA -0.240 4.227 4.470 -0.005 0.000 0.347 212 S C 1.380 176.122 174.600 0.237 0.000 1.101 212 S CA 0.918 59.221 58.200 0.173 0.000 1.009 212 S CB -1.239 62.041 63.200 0.132 0.000 0.916 212 S HN 0.542 nan 8.310 nan 0.000 0.496 213 K N 0.895 121.387 120.400 0.153 0.000 2.155 213 K HA 0.185 4.502 4.320 -0.005 0.000 0.203 213 K C 1.192 177.888 176.600 0.159 0.000 1.052 213 K CA 0.705 57.074 56.287 0.138 0.000 0.948 213 K CB -0.175 32.352 32.500 0.045 0.000 0.728 213 K HN 0.884 nan 8.250 nan 0.000 0.448 214 G N 1.573 110.318 108.800 -0.093 0.000 2.860 214 G HA2 -0.175 3.781 3.960 -0.005 0.000 0.547 214 G HA3 -0.175 3.781 3.960 -0.005 0.000 0.547 214 G C -0.604 173.918 174.900 -0.629 0.000 1.103 214 G CA -0.364 44.176 45.100 -0.934 0.000 1.126 214 G HN 0.277 nan 8.290 nan 0.000 0.490 215 Y N 1.010 120.963 120.300 -0.577 0.000 2.565 215 Y HA 0.880 5.427 4.550 -0.005 0.000 0.325 215 Y C 0.325 176.036 175.900 -0.314 0.000 1.221 215 Y CA -0.950 56.945 58.100 -0.342 0.000 1.316 215 Y CB 0.967 39.277 38.460 -0.250 0.000 1.404 215 Y HN 0.756 nan 8.280 nan 0.000 0.527 216 N N -1.943 116.758 118.700 0.002 0.000 3.418 216 N HA 0.243 4.980 4.740 -0.005 0.000 0.316 216 N C 0.521 176.013 175.510 -0.029 0.000 1.601 216 N CA -0.295 52.706 53.050 -0.082 0.000 0.805 216 N CB 0.367 38.782 38.487 -0.120 0.000 1.873 216 N HN 0.793 nan 8.380 nan 0.000 0.615 217 K N -0.435 119.867 120.400 -0.163 0.000 2.228 217 K HA 0.028 4.345 4.320 -0.005 0.000 0.205 217 K C 1.908 178.380 176.600 -0.213 0.000 1.045 217 K CA 2.127 58.192 56.287 -0.370 0.000 0.931 217 K CB -1.620 30.411 32.500 -0.783 0.000 0.727 217 K HN 0.773 nan 8.250 nan 0.000 0.458 218 A N 0.400 123.238 122.820 0.031 0.000 2.178 218 A HA 0.119 4.436 4.320 -0.005 0.000 0.218 218 A C 2.427 180.141 177.584 0.216 0.000 1.157 218 A CA 1.376 53.570 52.037 0.262 0.000 0.689 218 A CB -0.423 18.709 19.000 0.221 0.000 0.787 218 A HN 0.326 nan 8.150 nan 0.000 0.465 219 V N 0.271 120.224 119.914 0.064 0.000 2.358 219 V HA -0.205 3.912 4.120 -0.005 0.000 0.246 219 V C 2.040 178.170 176.094 0.061 0.000 1.047 219 V CA 2.218 64.538 62.300 0.033 0.000 1.035 219 V CB -0.558 31.198 31.823 -0.111 0.000 0.658 219 V HN 0.508 nan 8.190 nan 0.000 0.452 220 D N -1.073 119.232 120.400 -0.159 0.000 2.178 220 D HA -0.173 4.464 4.640 -0.005 0.000 0.202 220 D C 1.927 178.124 176.300 -0.173 0.000 0.974 220 D CA 1.161 54.925 54.000 -0.394 0.000 0.841 220 D CB -0.196 39.916 40.800 -1.146 0.000 0.953 220 D HN 0.634 nan 8.370 nan 0.000 0.478 221 W N 0.406 121.837 121.300 0.219 0.000 2.418 221 W HA -0.058 4.598 4.660 -0.005 0.000 0.292 221 W C 2.410 179.096 176.519 0.277 0.000 1.213 221 W CA -0.291 57.227 57.345 0.289 0.000 1.283 221 W CB -0.479 29.134 29.460 0.254 0.000 1.119 221 W HN 0.041 nan 8.180 nan 0.000 0.542 222 W N 1.579 123.062 121.300 0.304 0.000 2.335 222 W HA -0.262 4.395 4.660 -0.005 0.000 0.311 222 W C 2.072 178.720 176.519 0.216 0.000 1.213 222 W CA 2.669 60.139 57.345 0.209 0.000 1.274 222 W CB -0.916 28.609 29.460 0.108 0.000 1.148 222 W HN -0.082 nan 8.180 nan 0.000 0.498 223 A N 1.011 124.093 122.820 0.437 0.000 1.902 223 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 223 A C 2.003 179.823 177.584 0.392 0.000 1.181 223 A CA 1.864 54.173 52.037 0.454 0.000 0.623 223 A CB -1.298 17.986 19.000 0.474 0.000 0.818 223 A HN 0.364 nan 8.150 nan 0.000 0.443 224 L N 0.386 121.853 121.223 0.407 0.000 2.043 224 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 224 L C 2.332 179.340 176.870 0.231 0.000 1.075 224 L CA 2.474 57.540 54.840 0.378 0.000 0.752 224 L CB -1.107 41.261 42.059 0.514 0.000 0.891 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 G N -1.096 107.775 108.800 0.119 0.000 2.440 225 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.218 225 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.218 225 G C 1.502 176.333 174.900 -0.114 0.000 1.154 225 G CA 1.159 46.222 45.100 -0.062 0.000 0.767 225 G HN 0.369 nan 8.290 nan 0.000 0.552 226 V N 0.718 120.531 119.914 -0.168 0.000 2.307 226 V HA -0.062 4.055 4.120 -0.005 0.000 0.245 226 V C 2.666 178.729 176.094 -0.052 0.000 1.045 226 V CA 1.280 63.424 62.300 -0.260 0.000 1.024 226 V CB -0.444 31.041 31.823 -0.563 0.000 0.651 226 V HN 0.358 nan 8.190 nan 0.000 0.449 227 L N -0.278 121.085 121.223 0.233 0.000 1.990 227 L HA -0.237 4.100 4.340 -0.005 0.000 0.213 227 L C 2.419 179.370 176.870 0.136 0.000 1.072 227 L CA 2.210 57.240 54.840 0.318 0.000 0.755 227 L CB -0.311 41.937 42.059 0.316 0.000 0.889 227 L HN 0.272 nan 8.230 nan 0.000 0.432 228 I N -1.277 119.358 120.570 0.108 0.000 2.208 228 I HA -0.397 3.770 4.170 -0.005 0.000 0.245 228 I C 2.500 178.595 176.117 -0.036 0.000 1.097 228 I CA 1.675 62.994 61.300 0.031 0.000 1.363 228 I CB -0.547 37.428 38.000 -0.042 0.000 1.051 228 I HN 0.326 nan 8.210 nan 0.000 0.413 229 Y N 1.595 121.824 120.300 -0.118 0.000 2.128 229 Y HA -0.321 4.226 4.550 -0.005 0.000 0.284 229 Y C 2.627 178.447 175.900 -0.134 0.000 1.154 229 Y CA 2.237 60.287 58.100 -0.082 0.000 1.149 229 Y CB -0.283 38.097 38.460 -0.133 0.000 0.976 229 Y HN 0.174 nan 8.280 nan 0.000 0.505 230 E N -0.475 119.783 120.200 0.097 0.000 2.106 230 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 230 E C 2.206 178.687 176.600 -0.197 0.000 0.984 230 E CA 1.291 57.673 56.400 -0.031 0.000 0.806 230 E CB -0.210 29.517 29.700 0.046 0.000 0.750 230 E HN 0.531 nan 8.360 nan 0.000 0.458 231 M N -0.136 119.337 119.600 -0.211 0.000 2.213 231 M HA -0.124 4.353 4.480 -0.005 0.000 0.263 231 M C 2.153 178.249 176.300 -0.341 0.000 1.062 231 M CA 1.392 56.436 55.300 -0.428 0.000 1.105 231 M CB 0.053 32.521 32.600 -0.219 0.000 1.385 231 M HN 0.212 nan 8.290 nan 0.000 0.417 232 A N -0.948 121.734 122.820 -0.230 0.000 2.081 232 A HA 0.339 4.655 4.320 -0.005 0.000 0.214 232 A C 1.996 179.521 177.584 -0.098 0.000 1.158 232 A CA 1.156 53.067 52.037 -0.211 0.000 0.724 232 A CB -0.203 18.507 19.000 -0.484 0.000 0.826 232 A HN 0.452 nan 8.150 nan 0.000 0.463 233 A N -2.604 120.099 122.820 -0.194 0.000 2.074 233 A HA 0.475 4.792 4.320 -0.005 0.000 0.200 233 A C 1.672 179.129 177.584 -0.211 0.000 1.335 233 A CA 1.148 53.054 52.037 -0.218 0.000 0.922 233 A CB -0.062 18.479 19.000 -0.765 0.000 0.972 233 A HN 1.722 nan 8.150 nan 0.000 0.475 234 G N -1.834 106.827 108.800 -0.232 0.000 2.176 234 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.232 234 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.232 234 G C -0.018 174.906 174.900 0.040 0.000 0.986 234 G CA 0.550 45.603 45.100 -0.077 0.000 0.643 234 G HN 1.734 nan 8.290 nan 0.000 0.522 235 Y N -2.305 117.979 120.300 -0.026 0.000 2.592 235 Y HA 0.765 5.312 4.550 -0.005 0.000 0.334 235 Y C -2.906 173.044 175.900 0.083 0.000 1.136 235 Y CA -2.527 55.543 58.100 -0.050 0.000 1.042 235 Y CB 0.583 38.958 38.460 -0.141 0.000 1.325 235 Y HN 0.074 nan 8.280 nan 0.000 0.457 236 P HA 0.142 nan 4.420 nan 0.000 0.272 236 P C -2.260 174.976 177.300 -0.105 0.000 1.240 236 P CA -1.347 61.767 63.100 0.023 0.000 0.791 236 P CB 1.358 33.083 31.700 0.041 0.000 0.978 237 P HA 0.003 nan 4.420 nan 0.000 0.222 237 P C 0.060 176.790 177.300 -0.951 0.000 1.153 237 P CA 1.279 63.528 63.100 -1.418 0.000 0.798 237 P CB 0.069 30.517 31.700 -2.086 0.000 0.796 238 F N -0.157 119.692 119.950 -0.169 0.000 2.389 238 F HA 0.339 4.863 4.527 -0.005 0.000 0.327 238 F C 0.358 176.180 175.800 0.036 0.000 1.204 238 F CA -1.254 56.706 58.000 -0.068 0.000 1.209 238 F CB -0.064 38.890 39.000 -0.076 0.000 1.460 238 F HN -0.223 nan 8.300 nan 0.000 0.537 239 F N 2.370 122.350 119.950 0.049 0.000 2.379 239 F HA 0.819 5.343 4.527 -0.005 0.000 0.332 239 F C -0.191 175.631 175.800 0.035 0.000 1.096 239 F CA -1.013 57.018 58.000 0.052 0.000 1.105 239 F CB 1.082 40.118 39.000 0.062 0.000 1.189 239 F HN 0.288 nan 8.300 nan 0.000 0.515 240 A N 4.396 126.525 122.820 -1.152 0.000 2.583 240 A HA 0.258 4.575 4.320 -0.005 0.000 0.298 240 A C -0.264 176.750 177.584 -0.951 0.000 1.055 240 A CA -0.611 50.851 52.037 -0.958 0.000 0.714 240 A CB 0.472 19.258 19.000 -0.357 0.000 1.277 240 A HN 0.710 nan 8.150 nan 0.000 0.406 241 D N 0.562 120.566 120.400 -0.660 0.000 2.264 241 D HA -0.061 4.576 4.640 -0.005 0.000 0.208 241 D C 0.032 176.241 176.300 -0.151 0.000 0.966 241 D CA 1.414 55.242 54.000 -0.286 0.000 0.864 241 D CB 0.345 41.081 40.800 -0.107 0.000 0.933 241 D HN 0.567 nan 8.370 nan 0.000 0.499 242 Q N 0.418 120.127 119.800 -0.152 0.000 2.322 242 Q HA 0.160 4.496 4.340 -0.005 0.000 0.256 242 Q C -1.711 174.265 176.000 -0.040 0.000 0.960 242 Q CA -1.539 54.224 55.803 -0.068 0.000 0.934 242 Q CB 1.796 30.504 28.738 -0.050 0.000 1.200 242 Q HN -0.117 nan 8.270 nan 0.000 0.435 243 P HA -0.257 nan 4.420 nan 0.000 0.215 243 P C 0.997 178.447 177.300 0.250 0.000 1.163 243 P CA 1.018 64.189 63.100 0.119 0.000 0.894 243 P CB 0.161 31.950 31.700 0.148 0.000 0.791 244 I N -0.578 120.092 120.570 0.166 0.000 2.264 244 I HA -0.260 3.907 4.170 -0.005 0.000 0.248 244 I C 2.124 178.342 176.117 0.168 0.000 1.111 244 I CA 1.730 63.129 61.300 0.166 0.000 1.382 244 I CB -0.831 37.177 38.000 0.013 0.000 1.060 244 I HN -0.036 nan 8.210 nan 0.000 0.418 245 Q N -0.128 119.710 119.800 0.063 0.000 2.167 245 Q HA -0.143 4.194 4.340 -0.005 0.000 0.202 245 Q C 2.337 178.335 176.000 -0.004 0.000 0.970 245 Q CA 1.604 57.414 55.803 0.012 0.000 0.855 245 Q CB -0.158 28.556 28.738 -0.039 0.000 0.911 245 Q HN 0.555 nan 8.270 nan 0.000 0.438 246 I N -0.170 120.381 120.570 -0.032 0.000 2.208 246 I HA -0.323 3.844 4.170 -0.005 0.000 0.245 246 I C 1.704 177.718 176.117 -0.171 0.000 1.097 246 I CA 1.515 62.743 61.300 -0.121 0.000 1.363 246 I CB -0.326 37.536 38.000 -0.230 0.000 1.051 246 I HN 0.226 nan 8.210 nan 0.000 0.413 247 Y N 0.980 121.229 120.300 -0.085 0.000 2.200 247 Y HA -0.204 4.343 4.550 -0.005 0.000 0.290 247 Y C 2.578 178.392 175.900 -0.143 0.000 1.137 247 Y CA 1.289 59.316 58.100 -0.121 0.000 1.163 247 Y CB -0.455 37.945 38.460 -0.099 0.000 0.988 247 Y HN 0.151 nan 8.280 nan 0.000 0.518 248 E N 0.274 120.509 120.200 0.059 0.000 2.077 248 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 248 E C 2.035 178.599 176.600 -0.060 0.000 0.989 248 E CA 1.245 57.639 56.400 -0.009 0.000 0.800 248 E CB -0.131 29.569 29.700 -0.000 0.000 0.746 248 E HN 0.346 nan 8.360 nan 0.000 0.452 249 K N 0.489 120.854 120.400 -0.058 0.000 2.148 249 K HA -0.085 4.232 4.320 -0.005 0.000 0.204 249 K C 2.022 178.492 176.600 -0.218 0.000 1.050 249 K CA 0.706 56.976 56.287 -0.029 0.000 0.942 249 K CB 0.035 32.581 32.500 0.078 0.000 0.724 249 K HN 0.076 nan 8.250 nan 0.000 0.446 250 I N 0.084 120.350 120.570 -0.505 0.000 2.142 250 I HA -0.283 3.884 4.170 -0.005 0.000 0.240 250 I C 2.102 177.910 176.117 -0.516 0.000 1.078 250 I CA 1.005 61.730 61.300 -0.959 0.000 1.343 250 I CB -0.188 37.371 38.000 -0.735 0.000 1.046 250 I HN -0.055 nan 8.210 nan 0.000 0.405 251 V N 0.190 119.922 119.914 -0.303 0.000 2.407 251 V HA -0.300 3.817 4.120 -0.005 0.000 0.248 251 V C 2.657 178.677 176.094 -0.124 0.000 1.055 251 V CA 2.164 64.346 62.300 -0.197 0.000 1.049 251 V CB -0.509 31.237 31.823 -0.128 0.000 0.662 251 V HN 0.549 nan 8.190 nan 0.000 0.455 252 S N -0.268 115.374 115.700 -0.096 0.000 2.353 252 S HA -0.101 4.366 4.470 -0.005 0.000 0.222 252 S C 1.830 176.428 174.600 -0.003 0.000 1.035 252 S CA 2.658 60.835 58.200 -0.037 0.000 1.025 252 S CB -0.232 62.960 63.200 -0.014 0.000 0.902 252 S HN 1.205 nan 8.310 nan 0.000 0.440 253 G N -0.576 108.238 108.800 0.023 0.000 2.232 253 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.226 253 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.226 253 G C 0.334 175.354 174.900 0.200 0.000 0.996 253 G CA 0.735 45.916 45.100 0.135 0.000 0.626 253 G HN 1.206 nan 8.290 nan 0.000 0.509 254 K N 0.692 121.163 120.400 0.119 0.000 2.430 254 K HA 0.592 4.909 4.320 -0.005 0.000 0.280 254 K C 0.193 176.792 176.600 -0.003 0.000 1.063 254 K CA 0.826 57.138 56.287 0.043 0.000 1.071 254 K CB 0.601 33.106 32.500 0.009 0.000 0.899 254 K HN 1.286 nan 8.250 nan 0.000 0.473 255 V N 1.674 121.484 119.914 -0.173 0.000 2.487 255 V HA 0.821 4.938 4.120 -0.005 0.000 0.298 255 V C 0.482 176.166 176.094 -0.683 0.000 1.028 255 V CA -0.873 61.140 62.300 -0.479 0.000 0.860 255 V CB 1.279 32.733 31.823 -0.616 0.000 0.991 255 V HN 1.065 nan 8.190 nan 0.000 0.427 256 R N 3.295 123.436 120.500 -0.599 0.000 2.460 256 R HA 0.827 5.163 4.340 -0.005 0.000 0.303 256 R C -1.106 174.823 176.300 -0.618 0.000 0.968 256 R CA -0.407 55.377 56.100 -0.527 0.000 0.889 256 R CB 0.884 31.040 30.300 -0.240 0.000 1.123 256 R HN 0.573 nan 8.270 nan 0.000 0.455 257 F N 2.851 122.644 119.950 -0.262 0.000 2.420 257 F HA 0.485 5.009 4.527 -0.005 0.000 0.342 257 F C -1.739 173.663 175.800 -0.664 0.000 1.113 257 F CA -2.830 54.782 58.000 -0.647 0.000 1.059 257 F CB 1.794 40.401 39.000 -0.655 0.000 1.128 257 F HN 0.418 nan 8.300 nan 0.000 0.475 258 P HA 0.021 nan 4.420 nan 0.000 0.265 258 P C 0.684 177.766 177.300 -0.363 0.000 1.187 258 P CA 0.280 63.091 63.100 -0.482 0.000 0.766 258 P CB 0.564 31.872 31.700 -0.653 0.000 0.820 259 S N 2.112 117.750 115.700 -0.103 0.000 2.408 259 S HA -0.292 4.175 4.470 -0.005 0.000 0.241 259 S C 1.263 175.897 174.600 0.056 0.000 1.080 259 S CA 2.229 60.434 58.200 0.009 0.000 1.109 259 S CB -1.550 61.700 63.200 0.083 0.000 0.966 259 S HN 0.807 nan 8.310 nan 0.000 0.449 260 H N -0.493 118.676 119.070 0.164 0.000 2.749 260 H HA 0.488 5.041 4.556 -0.005 0.000 0.306 260 H C -0.390 175.102 175.328 0.274 0.000 1.091 260 H CA -0.502 55.654 56.048 0.180 0.000 1.180 260 H CB -1.280 28.564 29.762 0.137 0.000 1.349 260 H HN 0.365 nan 8.280 nan 0.000 0.570 261 F N 2.154 121.983 119.950 -0.201 0.000 2.361 261 F HA 0.186 4.710 4.527 -0.005 0.000 0.364 261 F C 0.568 176.289 175.800 -0.130 0.000 1.120 261 F CA -1.353 56.520 58.000 -0.211 0.000 1.102 261 F CB 0.903 39.695 39.000 -0.346 0.000 1.183 261 F HN 0.310 nan 8.300 nan 0.000 0.476 262 S N 1.409 117.107 115.700 -0.003 0.000 2.554 262 S HA -0.111 4.356 4.470 -0.005 0.000 0.290 262 S C 1.302 175.894 174.600 -0.014 0.000 1.309 262 S CA -0.159 58.055 58.200 0.023 0.000 1.047 262 S CB 1.036 64.287 63.200 0.086 0.000 0.828 262 S HN 0.812 nan 8.310 nan 0.000 0.509 263 S N 1.129 116.833 115.700 0.007 0.000 2.442 263 S HA -0.150 4.317 4.470 -0.005 0.000 0.236 263 S C 1.070 175.663 174.600 -0.011 0.000 1.007 263 S CA 1.067 59.259 58.200 -0.014 0.000 0.965 263 S CB -0.517 62.686 63.200 0.006 0.000 0.773 263 S HN 0.785 nan 8.310 nan 0.000 0.504 264 D N 1.477 121.910 120.400 0.055 0.000 2.103 264 D HA 0.003 4.640 4.640 -0.005 0.000 0.199 264 D C 1.922 178.230 176.300 0.013 0.000 0.978 264 D CA 0.866 54.970 54.000 0.173 0.000 0.829 264 D CB -0.488 40.521 40.800 0.349 0.000 0.981 264 D HN 0.342 nan 8.370 nan 0.000 0.464 265 L N 1.654 122.700 121.223 -0.296 0.000 2.012 265 L HA -0.188 4.149 4.340 -0.005 0.000 0.210 265 L C 2.005 178.507 176.870 -0.612 0.000 1.073 265 L CA 1.850 56.178 54.840 -0.853 0.000 0.748 265 L CB -0.424 41.106 42.059 -0.882 0.000 0.891 265 L HN -0.135 nan 8.230 nan 0.000 0.431 266 K N -0.718 119.390 120.400 -0.487 0.000 2.063 266 K HA -0.240 4.077 4.320 -0.005 0.000 0.208 266 K C 1.907 178.247 176.600 -0.434 0.000 1.048 266 K CA 1.833 57.693 56.287 -0.711 0.000 0.928 266 K CB -0.302 31.866 32.500 -0.553 0.000 0.713 266 K HN 0.403 nan 8.250 nan 0.000 0.442 267 D N 0.539 120.812 120.400 -0.212 0.000 2.144 267 D HA -0.098 4.538 4.640 -0.005 0.000 0.200 267 D C 1.729 177.925 176.300 -0.174 0.000 0.978 267 D CA 0.569 54.529 54.000 -0.066 0.000 0.833 267 D CB 0.107 40.996 40.800 0.147 0.000 0.961 267 D HN 0.036 nan 8.370 nan 0.000 0.470 268 L N -0.141 120.860 121.223 -0.370 0.000 1.970 268 L HA -0.191 4.146 4.340 -0.005 0.000 0.212 268 L C 2.018 178.635 176.870 -0.422 0.000 1.071 268 L CA 1.028 55.482 54.840 -0.643 0.000 0.751 268 L CB -0.311 41.287 42.059 -0.768 0.000 0.889 268 L HN 0.177 nan 8.230 nan 0.000 0.432 269 L N -0.094 120.907 121.223 -0.371 0.000 2.079 269 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 269 L C 2.734 179.528 176.870 -0.126 0.000 1.081 269 L CA 1.615 56.328 54.840 -0.210 0.000 0.752 269 L CB -1.128 40.874 42.059 -0.096 0.000 0.896 269 L HN 0.243 nan 8.230 nan 0.000 0.433 270 R N -0.485 119.947 120.500 -0.113 0.000 2.091 270 R HA -0.180 4.157 4.340 -0.005 0.000 0.238 270 R C 1.885 178.103 176.300 -0.136 0.000 1.136 270 R CA 1.709 57.782 56.100 -0.045 0.000 0.959 270 R CB -0.463 29.822 30.300 -0.025 0.000 0.856 270 R HN 0.447 nan 8.270 nan 0.000 0.437 271 N N -0.169 118.341 118.700 -0.318 0.000 2.409 271 N HA -0.069 4.668 4.740 -0.005 0.000 0.179 271 N C 1.185 176.530 175.510 -0.274 0.000 1.032 271 N CA 0.576 53.327 53.050 -0.499 0.000 0.898 271 N CB 0.093 37.729 38.487 -1.418 0.000 0.971 271 N HN 0.016 nan 8.380 nan 0.000 0.441 272 L N 0.199 121.308 121.223 -0.191 0.000 2.084 272 L HA 0.174 4.511 4.340 -0.005 0.000 0.202 272 L C 0.431 177.236 176.870 -0.107 0.000 1.074 272 L CA 0.958 55.776 54.840 -0.037 0.000 0.757 272 L CB -0.688 41.355 42.059 -0.027 0.000 0.918 272 L HN 0.134 nan 8.230 nan 0.000 0.444 273 L N 1.241 122.281 121.223 -0.306 0.000 2.382 273 L HA 0.169 4.505 4.340 -0.005 0.000 0.259 273 L C -0.237 176.638 176.870 0.008 0.000 1.291 273 L CA -0.080 54.379 54.840 -0.635 0.000 1.176 273 L CB -0.475 41.235 42.059 -0.582 0.000 1.373 273 L HN 0.226 nan 8.230 nan 0.000 0.426 274 Q N 1.024 121.043 119.800 0.366 0.000 2.294 274 Q HA 0.238 4.575 4.340 -0.005 0.000 0.264 274 Q C 0.397 176.626 176.000 0.382 0.000 0.992 274 Q CA -0.586 55.415 55.803 0.330 0.000 0.747 274 Q CB 1.855 30.691 28.738 0.163 0.000 1.262 274 Q HN 0.260 nan 8.270 nan 0.000 0.452 275 V N 0.498 120.578 119.914 0.278 0.000 2.324 275 V HA -0.128 3.989 4.120 -0.005 0.000 0.250 275 V C 0.944 177.088 176.094 0.084 0.000 1.060 275 V CA 1.726 64.089 62.300 0.105 0.000 1.042 275 V CB -0.559 31.291 31.823 0.044 0.000 0.650 275 V HN 0.796 nan 8.190 nan 0.000 0.450 276 D N 0.869 121.328 120.400 0.098 0.000 2.385 276 D HA 0.097 4.734 4.640 -0.005 0.000 0.260 276 D C 1.254 177.610 176.300 0.092 0.000 1.326 276 D CA 0.243 54.289 54.000 0.077 0.000 1.023 276 D CB 0.591 41.433 40.800 0.071 0.000 1.083 276 D HN 0.339 nan 8.370 nan 0.000 0.517 277 L N 2.636 123.904 121.223 0.075 0.000 2.263 277 L HA -0.227 4.110 4.340 -0.005 0.000 0.216 277 L C 2.409 179.328 176.870 0.081 0.000 1.111 277 L CA 1.548 56.438 54.840 0.083 0.000 0.773 277 L CB -0.718 41.372 42.059 0.053 0.000 0.906 277 L HN 0.445 nan 8.230 nan 0.000 0.439 278 T N -3.637 110.958 114.554 0.068 0.000 3.088 278 T HA -0.065 4.282 4.350 -0.005 0.000 0.259 278 T C 1.405 176.153 174.700 0.080 0.000 1.122 278 T CA 0.519 62.656 62.100 0.062 0.000 1.095 278 T CB 0.057 68.953 68.868 0.047 0.000 0.930 278 T HN 0.334 nan 8.240 nan 0.000 0.508 279 K N -0.052 120.408 120.400 0.101 0.000 2.483 279 K HA 0.289 4.606 4.320 -0.005 0.000 0.206 279 K C 0.503 177.207 176.600 0.173 0.000 1.086 279 K CA -0.446 55.917 56.287 0.128 0.000 1.052 279 K CB 0.885 33.444 32.500 0.099 0.000 0.904 279 K HN 0.157 nan 8.250 nan 0.000 0.557 280 R N 1.474 122.080 120.500 0.177 0.000 2.298 280 R HA 0.121 4.458 4.340 -0.005 0.000 0.310 280 R C -0.753 175.717 176.300 0.283 0.000 1.068 280 R CA -0.469 55.762 56.100 0.218 0.000 0.957 280 R CB 0.278 30.721 30.300 0.238 0.000 1.003 280 R HN -0.187 nan 8.270 nan 0.000 0.454 281 F N 3.866 123.816 119.950 -0.001 0.000 2.590 281 F HA 0.123 4.647 4.527 -0.005 0.000 0.389 281 F C 1.603 177.211 175.800 -0.320 0.000 1.049 281 F CA 1.504 59.434 58.000 -0.117 0.000 1.199 281 F CB 0.818 39.764 39.000 -0.091 0.000 1.058 281 F HN 0.917 nan 8.300 nan 0.000 0.556 282 G N 1.712 110.275 108.800 -0.394 0.000 2.491 282 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.203 282 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.203 282 G C 0.972 175.713 174.900 -0.264 0.000 1.052 282 G CA 0.210 44.809 45.100 -0.834 0.000 0.675 282 G HN 0.848 nan 8.290 nan 0.000 0.504 283 N N 0.973 119.644 118.700 -0.049 0.000 2.422 283 N HA 0.612 5.349 4.740 -0.005 0.000 0.181 283 N C 1.315 176.825 175.510 -0.000 0.000 1.080 283 N CA 1.044 54.114 53.050 0.034 0.000 0.893 283 N CB -0.111 38.432 38.487 0.095 0.000 0.973 283 N HN 0.677 nan 8.380 nan 0.000 0.456 284 L N -1.107 120.098 121.223 -0.031 0.000 2.475 284 L HA 0.360 4.697 4.340 -0.005 0.000 0.250 284 L C 2.369 179.204 176.870 -0.059 0.000 1.224 284 L CA -0.030 54.790 54.840 -0.033 0.000 0.821 284 L CB 0.242 42.278 42.059 -0.038 0.000 1.141 284 L HN 0.344 nan 8.230 nan 0.000 0.494 285 K N 0.425 120.797 120.400 -0.047 0.000 2.288 285 K HA -0.080 4.237 4.320 -0.005 0.000 0.201 285 K C 1.604 178.161 176.600 -0.072 0.000 1.048 285 K CA 1.505 57.764 56.287 -0.047 0.000 0.956 285 K CB -1.849 30.632 32.500 -0.031 0.000 0.746 285 K HN 0.833 nan 8.250 nan 0.000 0.461 286 N N 0.392 119.030 118.700 -0.103 0.000 2.515 286 N HA 0.341 5.077 4.740 -0.005 0.000 0.185 286 N C 1.768 177.173 175.510 -0.174 0.000 1.109 286 N CA 1.248 54.218 53.050 -0.133 0.000 0.903 286 N CB -0.530 37.861 38.487 -0.159 0.000 0.969 286 N HN 1.154 nan 8.380 nan 0.000 0.450 287 G N -1.346 107.348 108.800 -0.176 0.000 2.564 287 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.273 287 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.273 287 G C 1.393 176.105 174.900 -0.313 0.000 1.242 287 G CA 1.254 46.239 45.100 -0.192 0.000 0.951 287 G HN 1.404 nan 8.290 nan 0.000 0.564 288 V N -0.244 119.499 119.914 -0.284 0.000 2.913 288 V HA -0.077 4.040 4.120 -0.005 0.000 0.260 288 V C 2.375 178.244 176.094 -0.374 0.000 1.098 288 V CA 3.110 65.180 62.300 -0.384 0.000 1.121 288 V CB -0.669 31.018 31.823 -0.227 0.000 0.714 288 V HN 0.682 nan 8.190 nan 0.000 0.487 289 N N 0.697 119.215 118.700 -0.303 0.000 2.166 289 N HA -0.163 4.574 4.740 -0.005 0.000 0.186 289 N C 1.651 176.986 175.510 -0.291 0.000 1.019 289 N CA 1.502 54.388 53.050 -0.274 0.000 0.856 289 N CB -0.265 38.104 38.487 -0.196 0.000 0.993 289 N HN 0.652 nan 8.380 nan 0.000 0.426 290 D N 0.304 120.457 120.400 -0.411 0.000 2.123 290 D HA -0.106 4.531 4.640 -0.005 0.000 0.196 290 D C 1.947 177.964 176.300 -0.472 0.000 0.992 290 D CA 0.846 54.473 54.000 -0.621 0.000 0.833 290 D CB -0.141 39.956 40.800 -1.172 0.000 0.954 290 D HN 0.346 nan 8.370 nan 0.000 0.455 291 I N 0.377 120.730 120.570 -0.362 0.000 2.233 291 I HA -0.181 3.986 4.170 -0.005 0.000 0.243 291 I C 2.208 178.366 176.117 0.069 0.000 1.093 291 I CA 0.876 62.185 61.300 0.015 0.000 1.380 291 I CB -0.210 37.751 38.000 -0.065 0.000 1.067 291 I HN -0.171 nan 8.210 nan 0.000 0.413 292 K N 0.888 121.136 120.400 -0.253 0.000 2.360 292 K HA -0.091 4.226 4.320 -0.005 0.000 0.201 292 K C 1.519 178.131 176.600 0.020 0.000 1.046 292 K CA 0.989 57.011 56.287 -0.441 0.000 0.945 292 K CB -0.067 31.831 32.500 -1.003 0.000 0.750 292 K HN 0.341 nan 8.250 nan 0.000 0.464 293 N N -0.502 118.241 118.700 0.071 0.000 2.388 293 N HA -0.094 4.643 4.740 -0.005 0.000 0.176 293 N C 0.291 175.965 175.510 0.273 0.000 1.062 293 N CA 0.151 53.293 53.050 0.153 0.000 0.895 293 N CB -0.088 38.425 38.487 0.043 0.000 1.018 293 N HN 0.245 nan 8.380 nan 0.000 0.456 294 H N 2.240 121.476 119.070 0.276 0.000 3.119 294 H HA -0.089 4.464 4.556 -0.005 0.000 0.334 294 H C 1.244 176.775 175.328 0.338 0.000 1.042 294 H CA 1.432 57.689 56.048 0.348 0.000 1.354 294 H CB 0.860 30.918 29.762 0.492 0.000 1.285 294 H HN 0.160 nan 8.280 nan 0.000 0.601 295 K N 4.551 124.754 120.400 -0.330 0.000 2.442 295 K HA -0.188 4.129 4.320 -0.005 0.000 0.198 295 K C 1.859 178.555 176.600 0.160 0.000 1.044 295 K CA 1.269 57.505 56.287 -0.085 0.000 0.948 295 K CB -0.784 31.608 32.500 -0.180 0.000 0.762 295 K HN 0.818 nan 8.250 nan 0.000 0.472 296 W N -0.862 120.615 121.300 0.295 0.000 2.770 296 W HA 0.270 4.926 4.660 -0.005 0.000 0.256 296 W C 0.264 176.696 176.519 -0.146 0.000 1.291 296 W CA 0.020 57.411 57.345 0.076 0.000 1.396 296 W CB 0.379 29.837 29.460 -0.003 0.000 1.114 296 W HN 0.179 nan 8.180 nan 0.000 0.637 297 F N -0.058 120.063 119.950 0.286 0.000 2.750 297 F HA 0.349 4.873 4.527 -0.005 0.000 0.297 297 F C 1.802 177.657 175.800 0.090 0.000 1.138 297 F CA 0.264 58.342 58.000 0.130 0.000 1.346 297 F CB -0.741 38.538 39.000 0.465 0.000 0.965 297 F HN -0.071 nan 8.300 nan 0.000 0.514 298 A N -0.378 122.528 122.820 0.143 0.000 1.902 298 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 298 A C 2.000 179.600 177.584 0.025 0.000 1.181 298 A CA 1.975 54.070 52.037 0.096 0.000 0.623 298 A CB -1.212 17.812 19.000 0.039 0.000 0.818 298 A HN 0.362 nan 8.150 nan 0.000 0.443 299 T N 0.005 114.518 114.554 -0.068 0.000 3.341 299 T HA 0.458 4.805 4.350 -0.005 0.000 0.234 299 T C 0.231 174.842 174.700 -0.148 0.000 0.890 299 T CA 0.667 62.702 62.100 -0.108 0.000 0.952 299 T CB -0.954 67.824 68.868 -0.150 0.000 1.146 299 T HN 0.520 nan 8.240 nan 0.000 0.591 300 T N -0.899 113.572 114.554 -0.139 0.000 3.071 300 T HA 0.470 4.817 4.350 -0.005 0.000 0.311 300 T C -2.156 172.327 174.700 -0.361 0.000 1.042 300 T CA -0.705 61.221 62.100 -0.290 0.000 1.028 300 T CB 1.630 70.248 68.868 -0.416 0.000 1.068 300 T HN 0.081 nan 8.240 nan 0.000 0.451 301 D N 3.482 123.719 120.400 -0.272 0.000 2.396 301 D HA 0.300 4.937 4.640 -0.005 0.000 0.225 301 D C 0.413 176.646 176.300 -0.112 0.000 1.121 301 D CA -0.849 53.081 54.000 -0.118 0.000 0.853 301 D CB 0.529 41.311 40.800 -0.029 0.000 1.043 301 D HN 0.706 nan 8.370 nan 0.000 0.500 302 W N 3.616 124.952 121.300 0.060 0.000 2.388 302 W HA -0.025 4.632 4.660 -0.005 0.000 0.294 302 W C 2.114 178.699 176.519 0.110 0.000 1.212 302 W CA 0.323 57.711 57.345 0.071 0.000 1.271 302 W CB -0.317 29.164 29.460 0.035 0.000 1.126 302 W HN 0.496 nan 8.180 nan 0.000 0.535 303 I N -1.205 119.528 120.570 0.271 0.000 2.617 303 I HA -0.014 4.153 4.170 -0.005 0.000 0.256 303 I C 2.372 178.609 176.117 0.200 0.000 1.167 303 I CA 1.173 62.596 61.300 0.204 0.000 1.469 303 I CB -1.466 36.602 38.000 0.114 0.000 1.098 303 I HN -0.079 nan 8.210 nan 0.000 0.436 304 A N 2.077 124.984 122.820 0.145 0.000 1.877 304 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 304 A C 2.362 180.050 177.584 0.172 0.000 1.186 304 A CA 1.489 53.595 52.037 0.115 0.000 0.620 304 A CB -0.816 18.224 19.000 0.067 0.000 0.822 304 A HN 0.401 nan 8.150 nan 0.000 0.443 305 I N -1.836 118.856 120.570 0.203 0.000 2.226 305 I HA -0.279 3.887 4.170 -0.005 0.000 0.245 305 I C 2.410 178.816 176.117 0.482 0.000 1.100 305 I CA 1.774 63.261 61.300 0.313 0.000 1.374 305 I CB -0.249 37.826 38.000 0.126 0.000 1.057 305 I HN 0.591 nan 8.210 nan 0.000 0.413 306 Y N 1.165 121.644 120.300 0.298 0.000 2.224 306 Y HA -0.304 4.243 4.550 -0.005 0.000 0.289 306 Y C 2.316 178.198 175.900 -0.031 0.000 1.146 306 Y CA 1.670 59.885 58.100 0.191 0.000 1.182 306 Y CB -0.114 38.364 38.460 0.031 0.000 0.983 306 Y HN 0.192 nan 8.280 nan 0.000 0.524 307 Q N -0.094 119.667 119.800 -0.065 0.000 2.403 307 Q HA 0.147 4.484 4.340 -0.005 0.000 0.203 307 Q C 1.037 176.926 176.000 -0.184 0.000 0.932 307 Q CA 0.890 56.566 55.803 -0.211 0.000 0.945 307 Q CB 0.227 28.937 28.738 -0.047 0.000 1.045 307 Q HN 0.490 nan 8.270 nan 0.000 0.511 308 R N -1.587 118.868 120.500 -0.075 0.000 3.776 308 R HA -0.208 4.129 4.340 -0.005 0.000 0.312 308 R C 0.589 176.868 176.300 -0.036 0.000 1.181 308 R CA 1.604 57.573 56.100 -0.218 0.000 0.836 308 R CB -3.295 26.633 30.300 -0.620 0.000 1.324 308 R HN 0.335 nan 8.270 nan 0.000 0.501 309 K N -0.163 120.270 120.400 0.055 0.000 2.994 309 K HA 0.665 4.981 4.320 -0.005 0.000 0.231 309 K C 0.144 176.796 176.600 0.087 0.000 1.174 309 K CA 0.752 57.066 56.287 0.046 0.000 1.221 309 K CB 0.008 32.516 32.500 0.013 0.000 1.166 309 K HN 0.982 nan 8.250 nan 0.000 0.453 310 V N 1.294 121.324 119.914 0.193 0.000 2.483 310 V HA 0.534 4.650 4.120 -0.005 0.000 0.297 310 V C 0.257 176.367 176.094 0.025 0.000 1.027 310 V CA -1.128 61.239 62.300 0.111 0.000 0.855 310 V CB 1.191 33.113 31.823 0.164 0.000 0.995 310 V HN 0.654 nan 8.190 nan 0.000 0.424 311 E N 3.003 123.125 120.200 -0.129 0.000 2.417 311 E HA 0.547 4.894 4.350 -0.005 0.000 0.261 311 E C 0.355 176.633 176.600 -0.536 0.000 1.000 311 E CA 0.310 56.578 56.400 -0.220 0.000 0.919 311 E CB 0.785 30.366 29.700 -0.198 0.000 0.955 311 E HN 1.351 nan 8.360 nan 0.000 0.455 312 A N 4.208 126.707 122.820 -0.534 0.000 2.327 312 A HA 0.561 4.877 4.320 -0.005 0.000 0.283 312 A C -1.199 176.006 177.584 -0.631 0.000 1.127 312 A CA -0.904 50.583 52.037 -0.918 0.000 0.810 312 A CB 0.449 19.194 19.000 -0.426 0.000 1.066 312 A HN 0.577 nan 8.150 nan 0.000 0.492 313 P HA 0.021 nan 4.420 nan 0.000 0.218 313 P C 0.185 177.197 177.300 -0.480 0.000 1.148 313 P CA 2.129 64.859 63.100 -0.617 0.000 0.822 313 P CB -0.032 31.140 31.700 -0.880 0.000 0.784 314 F N -0.595 119.144 119.950 -0.351 0.000 2.599 314 F HA 0.736 5.260 4.527 -0.005 0.000 0.311 314 F C -1.039 174.683 175.800 -0.129 0.000 1.076 314 F CA -1.294 56.565 58.000 -0.236 0.000 0.937 314 F CB 1.453 40.324 39.000 -0.215 0.000 1.282 314 F HN -0.386 nan 8.300 nan 0.000 0.460 315 I N 2.760 123.255 120.570 -0.126 0.000 2.644 315 I HA 0.467 4.634 4.170 -0.005 0.000 0.291 315 I C -2.982 173.081 176.117 -0.091 0.000 1.180 315 I CA -1.798 59.457 61.300 -0.075 0.000 1.040 315 I CB 1.729 39.696 38.000 -0.055 0.000 1.255 315 I HN 0.566 nan 8.210 nan 0.000 0.422 316 P HA 0.486 nan 4.420 nan 0.000 0.279 316 P C 0.127 177.420 177.300 -0.011 0.000 1.252 316 P CA -0.374 62.698 63.100 -0.048 0.000 0.811 316 P CB 0.627 32.329 31.700 0.003 0.000 1.035 322 G N 1.573 110.128 108.800 -0.409 0.000 2.569 322 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.259 322 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.259 322 G C -0.715 174.210 174.900 0.042 0.000 1.263 322 G CA 0.250 45.269 45.100 -0.136 0.000 0.928 322 G HN 0.528 nan 8.290 nan 0.000 0.572 323 D N -0.143 120.312 120.400 0.091 0.000 2.494 323 D HA 0.569 5.206 4.640 -0.005 0.000 0.259 323 D C 1.252 177.678 176.300 0.210 0.000 1.109 323 D CA 0.373 54.430 54.000 0.096 0.000 1.040 323 D CB 0.187 41.034 40.800 0.078 0.000 1.175 323 D HN 1.036 nan 8.370 nan 0.000 0.584 324 T N -0.722 113.954 114.554 0.204 0.000 3.802 324 T HA 0.259 4.606 4.350 -0.005 0.000 0.243 324 T C 1.434 176.354 174.700 0.367 0.000 0.934 324 T CA 0.725 63.040 62.100 0.358 0.000 0.931 324 T CB -1.191 67.812 68.868 0.225 0.000 1.167 324 T HN 0.409 nan 8.240 nan 0.000 0.655 325 S N 1.391 117.252 115.700 0.268 0.000 2.369 325 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 325 S C 2.067 176.751 174.600 0.139 0.000 1.043 325 S CA 2.017 60.317 58.200 0.168 0.000 1.074 325 S CB -1.035 62.238 63.200 0.121 0.000 0.962 325 S HN 0.905 nan 8.310 nan 0.000 0.433 326 N N -0.007 118.755 118.700 0.103 0.000 2.375 326 N HA 0.525 5.262 4.740 -0.005 0.000 0.220 326 N C 0.041 175.389 175.510 -0.270 0.000 1.170 326 N CA 0.020 53.019 53.050 -0.085 0.000 0.833 326 N CB -0.450 37.938 38.487 -0.165 0.000 1.069 326 N HN 0.444 nan 8.380 nan 0.000 0.479 327 F N -0.919 119.095 119.950 0.107 0.000 2.712 327 F HA 0.593 5.117 4.527 -0.005 0.000 0.367 327 F C -0.285 175.572 175.800 0.095 0.000 1.132 327 F CA -1.044 57.035 58.000 0.132 0.000 1.066 327 F CB 1.472 40.583 39.000 0.186 0.000 1.416 327 F HN -0.046 nan 8.300 nan 0.000 0.515 328 D N -0.496 120.123 120.400 0.365 0.000 2.385 328 D HA 0.430 5.067 4.640 -0.005 0.000 0.254 328 D C -0.715 175.580 176.300 -0.008 0.000 1.053 328 D CA -0.023 54.013 54.000 0.060 0.000 0.992 328 D CB 0.861 41.561 40.800 -0.167 0.000 1.145 328 D HN 0.623 nan 8.370 nan 0.000 0.523 329 D N -0.240 120.036 120.400 -0.208 0.000 2.168 329 D HA 0.570 5.207 4.640 -0.005 0.000 0.246 329 D C -0.981 175.110 176.300 -0.348 0.000 1.050 329 D CA -0.336 53.587 54.000 -0.128 0.000 0.857 329 D CB 0.589 41.358 40.800 -0.052 0.000 1.169 329 D HN 0.268 nan 8.370 nan 0.000 0.453 330 Y N -1.081 119.242 120.300 0.039 0.000 2.576 330 Y HA 0.538 5.085 4.550 -0.005 0.000 0.346 330 Y C 0.847 176.760 175.900 0.020 0.000 1.018 330 Y CA -0.887 57.230 58.100 0.028 0.000 1.050 330 Y CB 1.819 40.293 38.460 0.023 0.000 1.280 330 Y HN 0.597 nan 8.280 nan 0.000 0.474 331 E N 0.264 120.577 120.200 0.188 0.000 2.328 331 E HA 0.444 4.791 4.350 -0.005 0.000 0.265 331 E C -0.127 176.532 176.600 0.098 0.000 1.057 331 E CA 0.154 56.620 56.400 0.109 0.000 0.916 331 E CB -0.332 29.419 29.700 0.083 0.000 0.993 331 E HN 0.667 nan 8.360 nan 0.000 0.446 332 E N 1.604 121.848 120.200 0.074 0.000 2.223 332 E HA 0.524 4.870 4.350 -0.005 0.000 0.282 332 E C 0.237 176.859 176.600 0.036 0.000 1.046 332 E CA 0.085 56.517 56.400 0.054 0.000 0.857 332 E CB 0.326 30.055 29.700 0.049 0.000 1.055 332 E HN 1.126 nan 8.360 nan 0.000 0.409 333 E N 1.091 121.305 120.200 0.024 0.000 2.202 333 E HA 0.634 4.981 4.350 -0.005 0.000 0.272 333 E C 0.386 176.996 176.600 0.016 0.000 0.951 333 E CA -0.235 56.176 56.400 0.017 0.000 0.813 333 E CB 0.654 30.358 29.700 0.007 0.000 1.151 333 E HN 1.182 nan 8.360 nan 0.000 0.398 334 E N -0.651 119.560 120.200 0.018 0.000 2.398 334 E HA 0.501 4.848 4.350 -0.005 0.000 0.263 334 E C 0.524 177.137 176.600 0.023 0.000 1.046 334 E CA 0.143 56.556 56.400 0.022 0.000 0.908 334 E CB 0.670 30.383 29.700 0.021 0.000 0.963 334 E HN 1.826 nan 8.360 nan 0.000 0.431 335 I N 1.502 122.093 120.570 0.035 0.000 2.410 335 I HA 0.677 4.844 4.170 -0.005 0.000 0.288 335 I C 1.120 177.270 176.117 0.055 0.000 1.106 335 I CA 0.187 61.516 61.300 0.049 0.000 1.389 335 I CB -1.380 36.670 38.000 0.083 0.000 1.561 335 I HN 0.988 nan 8.210 nan 0.000 0.605 336 R N 1.986 122.509 120.500 0.037 0.000 2.643 336 R HA 0.690 5.027 4.340 -0.005 0.000 0.270 336 R C -0.104 176.222 176.300 0.043 0.000 1.061 336 R CA 0.658 56.779 56.100 0.035 0.000 1.107 336 R CB 0.226 30.540 30.300 0.024 0.000 0.999 336 R HN 1.180 nan 8.270 nan 0.000 0.460 340 N N 2.530 121.242 118.700 0.021 0.000 2.438 340 N HA 0.368 5.104 4.740 -0.005 0.000 0.282 340 N C -0.398 175.128 175.510 0.027 0.000 1.037 340 N CA -0.191 52.872 53.050 0.021 0.000 0.942 340 N CB 1.954 40.451 38.487 0.018 0.000 1.136 340 N HN 0.718 nan 8.380 nan 0.000 0.481 341 E N 1.602 121.819 120.200 0.030 0.000 2.406 341 E HA 0.095 4.441 4.350 -0.005 0.000 0.258 341 E C -0.172 176.450 176.600 0.037 0.000 1.043 341 E CA -0.098 56.324 56.400 0.037 0.000 0.929 341 E CB 0.228 29.952 29.700 0.041 0.000 0.969 341 E HN 0.474 nan 8.360 nan 0.000 0.462 342 K N 2.662 123.085 120.400 0.038 0.000 2.098 342 K HA 0.424 4.741 4.320 -0.005 0.000 0.261 342 K C 0.631 177.273 176.600 0.070 0.000 0.987 342 K CA 0.076 56.388 56.287 0.041 0.000 0.916 342 K CB 0.081 32.597 32.500 0.028 0.000 1.039 342 K HN 1.105 nan 8.250 nan 0.000 0.455 343 C N 1.497 120.843 119.300 0.076 0.000 3.312 343 C HA -0.052 4.405 4.460 -0.005 0.000 0.257 343 C C 1.989 177.066 174.990 0.144 0.000 1.437 343 C CA 1.240 60.323 59.018 0.109 0.000 2.089 343 C CB -2.259 25.596 27.740 0.192 0.000 1.377 343 C HN 1.410 nan 8.230 nan 0.000 0.529 344 G N 0.606 109.458 108.800 0.088 0.000 2.402 344 G HA2 -0.075 3.881 3.960 -0.005 0.000 0.216 344 G HA3 -0.075 3.881 3.960 -0.005 0.000 0.216 344 G C 1.800 176.743 174.900 0.072 0.000 1.162 344 G CA 1.183 46.337 45.100 0.091 0.000 0.777 344 G HN 0.717 nan 8.290 nan 0.000 0.539 345 K N 1.482 121.895 120.400 0.021 0.000 2.026 345 K HA -0.096 4.220 4.320 -0.005 0.000 0.208 345 K C 2.463 179.027 176.600 -0.059 0.000 1.048 345 K CA 1.544 57.823 56.287 -0.014 0.000 0.929 345 K CB -0.315 32.166 32.500 -0.032 0.000 0.713 345 K HN 0.517 nan 8.250 nan 0.000 0.439 346 E N -1.130 118.977 120.200 -0.155 0.000 2.482 346 E HA -0.100 4.247 4.350 -0.005 0.000 0.196 346 E C 0.859 177.152 176.600 -0.511 0.000 1.047 346 E CA 0.564 56.744 56.400 -0.365 0.000 0.869 346 E CB -0.191 29.182 29.700 -0.544 0.000 0.836 346 E HN 0.309 nan 8.360 nan 0.000 0.520 347 F N 1.436 121.380 119.950 -0.011 0.000 2.735 347 F HA 0.112 4.636 4.527 -0.004 0.000 0.308 347 F C 1.882 177.722 175.800 0.066 0.000 1.112 347 F CA 0.048 58.051 58.000 0.004 0.000 1.235 347 F CB 0.730 39.686 39.000 -0.073 0.000 1.027 347 F HN -0.054 nan 8.300 nan 0.000 0.528 348 T N -2.897 111.755 114.554 0.164 0.000 3.007 348 T HA -0.117 4.229 4.350 -0.005 0.000 0.270 348 T C 1.728 176.508 174.700 0.133 0.000 1.107 348 T CA 1.533 63.715 62.100 0.137 0.000 1.118 348 T CB -0.354 68.556 68.868 0.070 0.000 0.889 348 T HN 0.406 nan 8.240 nan 0.000 0.506 349 E N 0.249 120.527 120.200 0.130 0.000 2.481 349 E HA 0.319 4.665 4.350 -0.005 0.000 0.195 349 E C 0.519 177.189 176.600 0.117 0.000 1.047 349 E CA -0.352 56.095 56.400 0.079 0.000 0.867 349 E CB -0.598 29.119 29.700 0.029 0.000 0.858 349 E HN 0.718 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.987 119.950 0.062 0.000 2.286 350 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 350 F CA 0.000 58.035 58.000 0.058 0.000 1.383 350 F CB 0.000 39.053 39.000 0.088 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574