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 2xq4_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYEANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.204 177.300 -0.159 0.000 1.155 7 P CA 0.000 63.138 63.100 0.064 0.000 0.800 7 P CB 0.000 31.756 31.700 0.093 0.000 0.726 8 P HA 0.305 nan 4.420 nan 0.000 0.276 8 P C -2.521 174.275 177.300 -0.840 0.000 1.252 8 P CA -1.756 60.502 63.100 -1.403 0.000 0.802 8 P CB -0.206 30.940 31.700 -0.923 0.000 1.035 9 P HA 0.260 nan 4.420 nan 0.000 0.286 9 P C 0.117 177.243 177.300 -0.290 0.000 1.321 9 P CA -0.191 62.660 63.100 -0.415 0.000 0.790 9 P CB 0.027 31.556 31.700 -0.285 0.000 0.897 10 I N 2.760 123.213 120.570 -0.194 0.000 2.818 10 I HA 0.023 4.200 4.170 0.011 0.000 0.285 10 I C 1.239 177.295 176.117 -0.102 0.000 1.160 10 I CA 0.249 61.468 61.300 -0.135 0.000 1.370 10 I CB -0.377 37.566 38.000 -0.095 0.000 1.440 10 I HN 0.358 nan 8.210 nan 0.000 0.555 11 A N 5.710 128.469 122.820 -0.102 0.000 2.326 11 A HA 0.483 4.810 4.320 0.011 0.000 0.303 11 A C 0.509 178.063 177.584 -0.051 0.000 1.164 11 A CA -0.533 51.463 52.037 -0.068 0.000 0.929 11 A CB 0.673 19.632 19.000 -0.068 0.000 1.363 11 A HN 0.674 nan 8.150 nan 0.000 0.498 12 D N -1.168 119.211 120.400 -0.035 0.000 2.479 12 D HA 0.214 4.861 4.640 0.011 0.000 0.221 12 D C -0.017 176.268 176.300 -0.026 0.000 1.104 12 D CA 0.438 54.420 54.000 -0.029 0.000 0.849 12 D CB 0.796 41.583 40.800 -0.021 0.000 1.072 12 D HN 0.444 nan 8.370 nan 0.000 0.502 13 E N -0.215 119.970 120.200 -0.025 0.000 2.408 13 E HA 0.362 4.719 4.350 0.011 0.000 0.266 13 E C -2.648 173.939 176.600 -0.022 0.000 1.025 13 E CA -1.798 54.589 56.400 -0.021 0.000 0.881 13 E CB 0.456 30.147 29.700 -0.014 0.000 1.660 13 E HN -0.286 nan 8.360 nan 0.000 0.458 14 P HA 0.025 nan 4.420 nan 0.000 0.256 14 P C -0.243 177.057 177.300 -0.001 0.000 1.189 14 P CA -0.059 63.034 63.100 -0.012 0.000 0.808 14 P CB -0.188 31.506 31.700 -0.009 0.000 0.793 15 L N 4.693 125.914 121.223 -0.004 0.000 2.562 15 L HA 0.107 4.454 4.340 0.011 0.000 0.271 15 L C -0.010 176.890 176.870 0.050 0.000 1.167 15 L CA 0.920 55.775 54.840 0.024 0.000 0.917 15 L CB -0.361 41.701 42.059 0.004 0.000 1.187 15 L HN 0.209 nan 8.230 nan 0.000 0.482 16 T N 5.303 119.900 114.554 0.072 0.000 2.794 16 T HA 0.391 4.748 4.350 0.011 0.000 0.296 16 T C -0.176 174.607 174.700 0.138 0.000 0.949 16 T CA -0.274 61.874 62.100 0.082 0.000 1.101 16 T CB 0.640 69.549 68.868 0.069 0.000 0.905 16 T HN 0.453 nan 8.240 nan 0.000 0.516 17 V N 5.728 125.712 119.914 0.117 0.000 2.398 17 V HA 0.345 4.472 4.120 0.011 0.000 0.286 17 V C 0.254 176.437 176.094 0.148 0.000 1.026 17 V CA -1.019 61.378 62.300 0.161 0.000 0.868 17 V CB 1.430 33.294 31.823 0.067 0.000 0.982 17 V HN 0.783 nan 8.190 nan 0.000 0.443 18 N N 3.242 122.056 118.700 0.191 0.000 2.437 18 N HA 0.400 5.147 4.740 0.011 0.000 0.259 18 N C 0.050 175.658 175.510 0.165 0.000 0.983 18 N CA -0.179 52.961 53.050 0.150 0.000 0.937 18 N CB 2.179 40.743 38.487 0.130 0.000 1.122 18 N HN 0.838 nan 8.380 nan 0.000 0.499 19 T N -1.041 113.606 114.554 0.156 0.000 2.923 19 T HA 0.861 5.218 4.350 0.011 0.000 0.281 19 T C 0.425 175.252 174.700 0.212 0.000 0.995 19 T CA -0.940 61.269 62.100 0.182 0.000 0.985 19 T CB 2.110 71.094 68.868 0.192 0.000 1.114 19 T HN 0.447 nan 8.240 nan 0.000 0.548 20 G N -0.024 108.895 108.800 0.199 0.000 2.503 20 G HA2 0.505 4.472 3.960 0.011 0.000 0.305 20 G HA3 0.505 4.472 3.960 0.011 0.000 0.305 20 G C -1.678 173.303 174.900 0.134 0.000 1.575 20 G CA -0.918 44.303 45.100 0.202 0.000 0.890 20 G HN 0.874 nan 8.290 nan 0.000 0.612 21 I N 1.723 122.362 120.570 0.115 0.000 2.468 21 I HA 0.266 4.443 4.170 0.011 0.000 0.285 21 I C -1.296 175.083 176.117 0.437 0.000 1.039 21 I CA -0.841 60.598 61.300 0.231 0.000 1.074 21 I CB 2.313 40.343 38.000 0.051 0.000 1.228 21 I HN 0.568 nan 8.210 nan 0.000 0.436 22 Y N 7.470 127.990 120.300 0.366 0.000 2.595 22 Y HA 0.446 5.003 4.550 0.012 0.000 0.336 22 Y C -0.050 175.975 175.900 0.207 0.000 0.996 22 Y CA -0.591 57.706 58.100 0.328 0.000 1.260 22 Y CB 0.569 39.258 38.460 0.381 0.000 1.108 22 Y HN 0.398 nan 8.280 nan 0.000 0.509 23 L N 7.309 128.559 121.223 0.046 0.000 2.628 23 L HA -0.108 4.239 4.340 0.011 0.000 0.274 23 L C 0.884 177.617 176.870 -0.229 0.000 1.209 23 L CA 0.764 55.530 54.840 -0.125 0.000 0.930 23 L CB 0.261 42.181 42.059 -0.232 0.000 1.183 23 L HN 0.762 nan 8.230 nan 0.000 0.492 24 I N 0.853 121.328 120.570 -0.159 0.000 3.039 24 I HA 0.110 4.287 4.170 0.011 0.000 0.270 24 I C 0.636 176.707 176.117 -0.077 0.000 1.150 24 I CA 0.648 61.874 61.300 -0.123 0.000 1.448 24 I CB 0.304 38.183 38.000 -0.203 0.000 1.197 24 I HN 0.558 nan 8.210 nan 0.000 0.450 25 E N -0.037 120.134 120.200 -0.048 0.000 2.308 25 E HA 0.396 4.753 4.350 0.011 0.000 0.275 25 E C -1.735 174.958 176.600 0.154 0.000 0.890 25 E CA -0.358 56.088 56.400 0.077 0.000 0.754 25 E CB 2.735 32.486 29.700 0.085 0.000 1.207 25 E HN -0.014 nan 8.360 nan 0.000 0.426 26 C N 2.855 122.277 119.300 0.203 0.000 2.561 26 C HA 0.901 5.368 4.460 0.011 0.000 0.319 26 C C -1.004 174.161 174.990 0.292 0.000 1.198 26 C CA -0.464 58.629 59.018 0.125 0.000 1.665 26 C CB 0.054 27.789 27.740 -0.007 0.000 2.258 26 C HN 0.800 nan 8.230 nan 0.000 0.493 27 Y N -1.566 118.730 120.300 -0.006 0.000 2.891 27 Y HA 0.458 5.015 4.550 0.011 0.000 0.361 27 Y C 0.249 176.140 175.900 -0.015 0.000 1.255 27 Y CA -0.733 57.331 58.100 -0.060 0.000 1.103 27 Y CB -0.160 38.249 38.460 -0.085 0.000 1.454 27 Y HN 0.459 nan 8.280 nan 0.000 0.449 28 S N 0.714 116.489 115.700 0.125 0.000 3.410 28 S HA -0.232 4.245 4.470 0.011 0.000 0.369 28 S C -0.333 174.281 174.600 0.024 0.000 0.961 28 S CA 0.825 59.068 58.200 0.071 0.000 1.248 28 S CB -1.196 62.074 63.200 0.117 0.000 0.914 28 S HN 0.670 nan 8.310 nan 0.000 0.497 29 L N 1.999 123.238 121.223 0.027 0.000 2.433 29 L HA 0.166 4.513 4.340 0.011 0.000 0.275 29 L C 0.327 177.259 176.870 0.103 0.000 1.128 29 L CA 0.237 55.091 54.840 0.023 0.000 0.875 29 L CB 0.427 42.383 42.059 -0.172 0.000 1.171 29 L HN 0.200 nan 8.230 nan 0.000 0.463 30 D N 3.738 124.203 120.400 0.108 0.000 2.472 30 D HA 0.088 4.735 4.640 0.011 0.000 0.234 30 D C 0.382 176.782 176.300 0.168 0.000 1.088 30 D CA -0.356 53.718 54.000 0.123 0.000 0.882 30 D CB 1.165 42.013 40.800 0.080 0.000 1.037 30 D HN 0.626 nan 8.370 nan 0.000 0.520 31 D N 2.018 122.562 120.400 0.240 0.000 2.116 31 D HA -0.191 4.455 4.640 0.011 0.000 0.193 31 D C 1.911 178.353 176.300 0.238 0.000 0.998 31 D CA 1.084 55.303 54.000 0.364 0.000 0.836 31 D CB 0.461 41.499 40.800 0.397 0.000 0.951 31 D HN 0.261 nan 8.370 nan 0.000 0.449 32 K N 0.403 120.854 120.400 0.085 0.000 2.020 32 K HA -0.084 4.243 4.320 0.011 0.000 0.212 32 K C 2.086 178.727 176.600 0.068 0.000 1.050 32 K CA 1.362 57.659 56.287 0.017 0.000 0.929 32 K CB -0.497 31.999 32.500 -0.007 0.000 0.714 32 K HN 0.176 nan 8.250 nan 0.000 0.443 33 A N 0.619 123.487 122.820 0.080 0.000 2.119 33 A HA -0.059 4.267 4.320 0.011 0.000 0.216 33 A C 0.119 177.762 177.584 0.098 0.000 1.152 33 A CA 0.521 52.601 52.037 0.071 0.000 0.708 33 A CB -0.051 18.979 19.000 0.050 0.000 0.805 33 A HN 0.452 nan 8.150 nan 0.000 0.460 34 E N 0.072 120.358 120.200 0.144 0.000 2.340 34 E HA -0.159 4.198 4.350 0.011 0.000 0.240 34 E C 0.086 176.757 176.600 0.119 0.000 1.154 34 E CA 0.764 57.255 56.400 0.151 0.000 0.717 34 E CB -2.475 27.318 29.700 0.155 0.000 1.250 34 E HN 0.851 nan 8.360 nan 0.000 0.386 35 T N -2.127 112.496 114.554 0.115 0.000 2.804 35 T HA 0.861 5.218 4.350 0.011 0.000 0.290 35 T C -0.578 174.230 174.700 0.179 0.000 1.099 35 T CA -0.617 61.544 62.100 0.100 0.000 1.011 35 T CB 2.418 71.290 68.868 0.007 0.000 1.291 35 T HN 0.436 nan 8.240 nan 0.000 0.523 36 F N -1.770 118.098 119.950 -0.135 0.000 2.744 36 F HA 0.784 5.317 4.527 0.011 0.000 0.311 36 F C -1.910 173.720 175.800 -0.284 0.000 1.144 36 F CA -1.324 56.545 58.000 -0.219 0.000 0.938 36 F CB 1.118 39.956 39.000 -0.270 0.000 1.292 36 F HN 0.717 nan 8.300 nan 0.000 0.444 37 K N 2.040 122.132 120.400 -0.513 0.000 2.182 37 K HA 0.766 5.093 4.320 0.011 0.000 0.262 37 K C -1.450 174.609 176.600 -0.902 0.000 0.957 37 K CA -1.157 54.650 56.287 -0.800 0.000 0.842 37 K CB 2.471 34.473 32.500 -0.829 0.000 1.099 37 K HN 0.658 nan 8.250 nan 0.000 0.438 38 V N 2.039 121.582 119.914 -0.619 0.000 2.914 38 V HA 0.539 4.666 4.120 0.011 0.000 0.314 38 V C -1.750 174.180 176.094 -0.274 0.000 1.084 38 V CA -0.636 61.459 62.300 -0.341 0.000 0.963 38 V CB 2.181 33.912 31.823 -0.153 0.000 1.025 38 V HN 0.868 nan 8.190 nan 0.000 0.432 39 N N 3.682 122.261 118.700 -0.203 0.000 2.549 39 N HA 0.807 5.554 4.740 0.011 0.000 0.281 39 N C -0.871 174.383 175.510 -0.427 0.000 1.084 39 N CA 0.404 53.263 53.050 -0.318 0.000 0.862 39 N CB 1.714 40.158 38.487 -0.072 0.000 1.333 39 N HN 1.090 nan 8.380 nan 0.000 0.523 40 A N 1.866 124.214 122.820 -0.786 0.000 2.524 40 A HA 0.760 5.087 4.320 0.011 0.000 0.286 40 A C -1.435 176.019 177.584 -0.216 0.000 1.203 40 A CA -0.505 51.267 52.037 -0.441 0.000 0.736 40 A CB 0.673 19.587 19.000 -0.143 0.000 1.322 40 A HN 0.379 nan 8.150 nan 0.000 0.424 41 F N -0.132 119.934 119.950 0.192 0.000 2.385 41 F HA 0.594 5.128 4.527 0.012 0.000 0.336 41 F C -0.041 176.013 175.800 0.423 0.000 1.100 41 F CA -0.944 57.214 58.000 0.263 0.000 1.116 41 F CB 1.685 40.812 39.000 0.212 0.000 1.166 41 F HN 0.312 nan 8.300 nan 0.000 0.511 42 L N 2.862 124.435 121.223 0.583 0.000 2.325 42 L HA 0.526 4.873 4.340 0.011 0.000 0.281 42 L C -0.726 176.260 176.870 0.194 0.000 1.004 42 L CA -0.252 54.804 54.840 0.360 0.000 0.823 42 L CB 1.277 43.504 42.059 0.281 0.000 1.236 42 L HN 0.440 nan 8.230 nan 0.000 0.415 43 S N 6.344 122.151 115.700 0.177 0.000 2.474 43 S HA 0.753 5.230 4.470 0.011 0.000 0.321 43 S C -0.450 174.276 174.600 0.211 0.000 1.080 43 S CA -0.518 57.761 58.200 0.132 0.000 1.106 43 S CB 0.827 64.083 63.200 0.093 0.000 0.984 43 S HN 0.534 nan 8.310 nan 0.000 0.464 44 L N 2.449 123.865 121.223 0.322 0.000 2.323 44 L HA 0.861 5.208 4.340 0.011 0.000 0.265 44 L C -0.084 177.011 176.870 0.375 0.000 1.012 44 L CA -0.616 54.450 54.840 0.377 0.000 0.820 44 L CB 2.153 44.496 42.059 0.473 0.000 1.334 44 L HN 0.785 nan 8.230 nan 0.000 0.427 45 S N 0.092 116.037 115.700 0.408 0.000 2.558 45 S HA 0.720 5.197 4.470 0.011 0.000 0.277 45 S C -1.883 172.993 174.600 0.460 0.000 1.143 45 S CA -0.853 57.528 58.200 0.301 0.000 0.865 45 S CB 1.415 64.679 63.200 0.106 0.000 1.102 45 S HN 0.773 nan 8.310 nan 0.000 0.454 46 W N 1.174 122.513 121.300 0.064 0.000 3.153 46 W HA 0.660 5.326 4.660 0.011 0.000 0.316 46 W C -1.642 174.901 176.519 0.039 0.000 1.255 46 W CA -0.953 56.431 57.345 0.064 0.000 1.192 46 W CB 0.746 30.276 29.460 0.117 0.000 1.400 46 W HN 0.905 nan 8.180 nan 0.000 0.568 47 K N 2.152 122.637 120.400 0.141 0.000 2.284 47 K HA 0.228 4.555 4.320 0.011 0.000 0.287 47 K C -0.787 175.871 176.600 0.096 0.000 1.081 47 K CA -0.203 56.091 56.287 0.011 0.000 0.910 47 K CB 1.224 33.733 32.500 0.014 0.000 1.088 47 K HN 0.456 nan 8.250 nan 0.000 0.478 48 D N 5.030 125.413 120.400 -0.027 0.000 2.736 48 D HA 0.089 4.736 4.640 0.011 0.000 0.293 48 D C 1.137 177.407 176.300 -0.049 0.000 1.241 48 D CA -0.632 53.394 54.000 0.042 0.000 0.965 48 D CB 0.426 41.297 40.800 0.119 0.000 0.992 48 D HN 0.725 nan 8.370 nan 0.000 0.510 49 R N 1.013 121.489 120.500 -0.041 0.000 2.228 49 R HA -0.222 4.125 4.340 0.011 0.000 0.259 49 R C 1.782 178.053 176.300 -0.048 0.000 1.183 49 R CA 0.838 56.908 56.100 -0.050 0.000 1.002 49 R CB -0.421 29.860 30.300 -0.032 0.000 0.879 49 R HN 0.164 nan 8.270 nan 0.000 0.467 50 R N 1.707 122.182 120.500 -0.042 0.000 2.249 50 R HA -0.078 4.269 4.340 0.011 0.000 0.230 50 R C 1.065 177.345 176.300 -0.033 0.000 1.121 50 R CA 1.447 57.526 56.100 -0.035 0.000 0.997 50 R CB -0.108 30.168 30.300 -0.040 0.000 0.867 50 R HN 0.548 nan 8.270 nan 0.000 0.465 51 L N -3.229 117.956 121.223 -0.063 0.000 3.193 51 L HA 0.598 4.944 4.340 0.011 0.000 0.305 51 L C -0.241 176.544 176.870 -0.142 0.000 1.299 51 L CA -0.840 53.961 54.840 -0.066 0.000 0.904 51 L CB 0.970 42.967 42.059 -0.103 0.000 1.331 51 L HN -0.174 nan 8.230 nan 0.000 0.588 52 A N 1.252 124.008 122.820 -0.107 0.000 2.406 52 A HA 0.582 4.909 4.320 0.011 0.000 0.243 52 A C 0.025 177.664 177.584 0.093 0.000 1.082 52 A CA 0.057 52.024 52.037 -0.116 0.000 0.786 52 A CB 0.161 19.139 19.000 -0.038 0.000 1.029 52 A HN 0.682 nan 8.150 nan 0.000 0.495 53 F N -0.308 119.657 119.950 0.025 0.000 2.470 53 F HA 0.344 4.878 4.527 0.011 0.000 0.383 53 F C -0.445 175.365 175.800 0.017 0.000 1.510 53 F CA -1.809 56.209 58.000 0.029 0.000 1.085 53 F CB -1.715 37.316 39.000 0.051 0.000 1.466 53 F HN 0.685 nan 8.300 nan 0.000 0.517 54 D N 0.551 121.097 120.400 0.243 0.000 3.142 54 D HA -0.213 4.434 4.640 0.011 0.000 0.221 54 D C -1.853 174.421 176.300 -0.043 0.000 1.193 54 D CA 0.595 54.641 54.000 0.076 0.000 0.900 54 D CB -0.845 39.979 40.800 0.040 0.000 0.886 54 D HN 0.317 nan 8.370 nan 0.000 0.399 55 P HA -0.306 nan 4.420 nan 0.000 0.216 55 P C 1.663 178.887 177.300 -0.128 0.000 1.167 55 P CA 1.326 64.347 63.100 -0.131 0.000 0.914 55 P CB 0.088 31.775 31.700 -0.021 0.000 0.793 56 V N 1.282 121.157 119.914 -0.064 0.000 2.237 56 V HA -0.232 3.894 4.120 0.011 0.000 0.245 56 V C 2.792 178.849 176.094 -0.062 0.000 1.046 56 V CA 2.030 64.297 62.300 -0.055 0.000 1.007 56 V CB -1.328 30.477 31.823 -0.029 0.000 0.638 56 V HN 0.029 nan 8.190 nan 0.000 0.445 57 R N 1.281 121.751 120.500 -0.050 0.000 2.154 57 R HA -0.107 4.239 4.340 0.011 0.000 0.248 57 R C 1.092 177.356 176.300 -0.060 0.000 1.155 57 R CA 1.606 57.681 56.100 -0.041 0.000 0.979 57 R CB -0.652 29.635 30.300 -0.021 0.000 0.869 57 R HN 0.728 nan 8.270 nan 0.000 0.452 58 S N -2.850 112.789 115.700 -0.102 0.000 2.615 58 S HA 0.530 5.007 4.470 0.011 0.000 0.269 58 S C 0.504 174.994 174.600 -0.184 0.000 1.161 58 S CA -0.219 57.911 58.200 -0.118 0.000 0.817 58 S CB 1.746 64.888 63.200 -0.098 0.000 1.131 58 S HN 0.363 nan 8.310 nan 0.000 0.467 59 G N 0.652 109.355 108.800 -0.161 0.000 2.629 59 G HA2 -0.119 3.848 3.960 0.011 0.000 0.335 59 G HA3 -0.119 3.848 3.960 0.011 0.000 0.335 59 G C 0.536 175.320 174.900 -0.192 0.000 1.347 59 G CA 2.305 47.295 45.100 -0.183 0.000 0.979 59 G HN 2.193 nan 8.290 nan 0.000 0.534 60 V N -3.791 115.982 119.914 -0.235 0.000 3.329 60 V HA 0.756 4.883 4.120 0.011 0.000 0.308 60 V C 1.746 177.727 176.094 -0.187 0.000 1.375 60 V CA 0.637 62.835 62.300 -0.170 0.000 1.015 60 V CB 0.892 32.654 31.823 -0.101 0.000 1.155 60 V HN 0.974 nan 8.190 nan 0.000 0.479 61 R N -0.584 119.869 120.500 -0.078 0.000 2.080 61 R HA 0.098 4.445 4.340 0.011 0.000 0.236 61 R C -0.049 176.313 176.300 0.102 0.000 1.137 61 R CA 2.034 58.131 56.100 -0.005 0.000 0.943 61 R CB -0.034 30.272 30.300 0.009 0.000 0.846 61 R HN 0.653 nan 8.270 nan 0.000 0.431 62 V N 0.537 120.517 119.914 0.109 0.000 2.841 62 V HA 0.236 4.363 4.120 0.011 0.000 0.310 62 V C -1.337 174.872 176.094 0.191 0.000 1.090 62 V CA -1.060 61.391 62.300 0.253 0.000 0.930 62 V CB 1.897 33.801 31.823 0.136 0.000 1.014 62 V HN 0.079 nan 8.190 nan 0.000 0.425 63 K N 1.754 122.364 120.400 0.351 0.000 2.307 63 K HA 0.553 4.880 4.320 0.011 0.000 0.263 63 K C -0.370 176.208 176.600 -0.037 0.000 0.973 63 K CA 0.012 56.387 56.287 0.147 0.000 0.846 63 K CB 1.534 34.206 32.500 0.286 0.000 1.100 63 K HN 0.710 nan 8.250 nan 0.000 0.438 64 T N 4.524 119.006 114.554 -0.120 0.000 2.814 64 T HA 0.273 4.629 4.350 0.011 0.000 0.297 64 T C -0.921 173.643 174.700 -0.226 0.000 0.956 64 T CA 0.292 62.338 62.100 -0.089 0.000 1.123 64 T CB -0.075 68.768 68.868 -0.042 0.000 0.902 64 T HN 0.379 nan 8.240 nan 0.000 0.528 65 Y N 1.523 121.858 120.300 0.058 0.000 2.509 65 Y HA 0.501 5.058 4.550 0.011 0.000 0.341 65 Y C 0.509 176.451 175.900 0.069 0.000 1.038 65 Y CA -1.192 56.947 58.100 0.064 0.000 1.089 65 Y CB 1.432 39.933 38.460 0.068 0.000 1.241 65 Y HN 0.477 nan 8.280 nan 0.000 0.468 66 E N 2.431 122.782 120.200 0.252 0.000 2.277 66 E HA 0.275 4.632 4.350 0.011 0.000 0.274 66 E C -1.932 174.775 176.600 0.179 0.000 1.022 66 E CA -2.156 54.348 56.400 0.174 0.000 0.853 66 E CB 1.096 30.871 29.700 0.125 0.000 1.086 66 E HN 0.234 nan 8.360 nan 0.000 0.397 67 P HA -0.220 nan 4.420 nan 0.000 0.217 67 P C 0.407 177.750 177.300 0.071 0.000 1.148 67 P CA 1.252 64.421 63.100 0.115 0.000 0.834 67 P CB 0.217 31.982 31.700 0.107 0.000 0.783 68 E N -0.197 120.049 120.200 0.075 0.000 2.153 68 E HA -0.159 4.197 4.350 0.011 0.000 0.194 68 E C 1.987 178.628 176.600 0.068 0.000 0.988 68 E CA 1.574 58.010 56.400 0.060 0.000 0.811 68 E CB -1.317 28.419 29.700 0.061 0.000 0.746 68 E HN 0.237 nan 8.360 nan 0.000 0.466 69 A N 1.688 124.566 122.820 0.096 0.000 1.872 69 A HA -0.010 4.317 4.320 0.011 0.000 0.214 69 A C 1.399 178.983 177.584 0.001 0.000 1.187 69 A CA 0.600 52.690 52.037 0.089 0.000 0.614 69 A CB -0.153 18.982 19.000 0.225 0.000 0.826 69 A HN 0.090 nan 8.150 nan 0.000 0.442 70 I N -2.446 118.107 120.570 -0.027 0.000 2.713 70 I HA 0.177 4.354 4.170 0.011 0.000 0.300 70 I C -0.038 176.158 176.117 0.131 0.000 1.009 70 I CA -1.692 59.598 61.300 -0.017 0.000 1.305 70 I CB 0.374 38.353 38.000 -0.035 0.000 1.430 70 I HN 0.563 nan 8.210 nan 0.000 0.546 71 W N 6.388 127.706 121.300 0.030 0.000 2.356 71 W HA 0.442 5.109 4.660 0.011 0.000 0.311 71 W C -0.792 175.750 176.519 0.039 0.000 1.328 71 W CA -0.224 57.131 57.345 0.016 0.000 1.251 71 W CB 0.437 29.895 29.460 -0.003 0.000 1.280 71 W HN 0.185 nan 8.180 nan 0.000 0.524 72 I N 8.308 128.374 120.570 -0.840 0.000 2.530 72 I HA 0.350 4.527 4.170 0.011 0.000 0.297 72 I C -2.119 172.995 176.117 -1.672 0.000 1.011 72 I CA -2.527 58.127 61.300 -1.077 0.000 1.107 72 I CB 1.379 39.028 38.000 -0.585 0.000 1.285 72 I HN 0.284 nan 8.210 nan 0.000 0.436 73 P HA 0.257 nan 4.420 nan 0.000 0.281 73 P C -0.773 176.133 177.300 -0.656 0.000 1.252 73 P CA -0.346 62.055 63.100 -1.164 0.000 0.778 73 P CB 0.512 31.685 31.700 -0.877 0.000 0.895 74 E N 2.584 122.519 120.200 -0.443 0.000 2.166 74 E HA 0.153 4.510 4.350 0.011 0.000 0.279 74 E C -0.182 176.312 176.600 -0.177 0.000 1.095 74 E CA -0.081 56.162 56.400 -0.263 0.000 0.888 74 E CB 0.204 29.796 29.700 -0.179 0.000 1.041 74 E HN 0.292 nan 8.360 nan 0.000 0.414 75 I N 4.866 125.355 120.570 -0.135 0.000 2.361 75 I HA 0.182 4.358 4.170 0.011 0.000 0.282 75 I C 0.250 176.382 176.117 0.025 0.000 1.075 75 I CA -0.317 60.945 61.300 -0.062 0.000 1.205 75 I CB 0.300 38.269 38.000 -0.052 0.000 1.406 75 I HN 0.331 nan 8.210 nan 0.000 0.481 76 R N 4.202 124.717 120.500 0.025 0.000 2.459 76 R HA 0.469 4.816 4.340 0.011 0.000 0.281 76 R C -0.813 175.580 176.300 0.156 0.000 1.050 76 R CA -0.508 55.650 56.100 0.096 0.000 1.055 76 R CB 0.994 31.317 30.300 0.039 0.000 1.045 76 R HN 0.115 nan 8.270 nan 0.000 0.495 77 F N 0.942 120.860 119.950 -0.053 0.000 2.394 77 F HA 0.103 4.636 4.527 0.011 0.000 0.340 77 F C 1.367 177.180 175.800 0.022 0.000 1.105 77 F CA -0.645 57.342 58.000 -0.021 0.000 1.124 77 F CB 1.241 40.203 39.000 -0.063 0.000 1.145 77 F HN 0.242 nan 8.300 nan 0.000 0.505 78 V N 2.121 122.155 119.914 0.200 0.000 2.256 78 V HA -0.213 3.914 4.120 0.011 0.000 0.240 78 V C 0.854 177.041 176.094 0.154 0.000 1.036 78 V CA 1.446 63.829 62.300 0.138 0.000 1.008 78 V CB -0.721 31.163 31.823 0.101 0.000 0.648 78 V HN 0.794 nan 8.190 nan 0.000 0.453 79 N N 1.090 119.936 118.700 0.243 0.000 3.178 79 N HA 0.310 5.056 4.740 0.011 0.000 0.300 79 N C -0.938 174.652 175.510 0.133 0.000 1.242 79 N CA -0.126 53.040 53.050 0.193 0.000 1.192 79 N CB 0.341 38.993 38.487 0.274 0.000 1.463 79 N HN 0.255 nan 8.380 nan 0.000 0.539 80 V N 0.710 120.681 119.914 0.095 0.000 2.656 80 V HA 0.159 4.286 4.120 0.011 0.000 0.307 80 V C 0.986 177.083 176.094 0.005 0.000 1.051 80 V CA -0.865 61.456 62.300 0.035 0.000 0.893 80 V CB 1.894 33.736 31.823 0.031 0.000 0.999 80 V HN 0.420 nan 8.190 nan 0.000 0.426 81 E N 2.775 122.960 120.200 -0.025 0.000 2.002 81 E HA -0.150 4.207 4.350 0.011 0.000 0.205 81 E C 0.202 176.790 176.600 -0.019 0.000 1.020 81 E CA 1.578 57.965 56.400 -0.022 0.000 0.856 81 E CB 0.099 29.778 29.700 -0.035 0.000 0.788 81 E HN 0.805 nan 8.360 nan 0.000 0.477 82 N N -0.370 118.312 118.700 -0.030 0.000 2.643 82 N HA 0.399 5.145 4.740 0.011 0.000 0.305 82 N C -0.748 174.744 175.510 -0.031 0.000 1.283 82 N CA -0.278 52.757 53.050 -0.026 0.000 0.946 82 N CB 0.448 38.919 38.487 -0.026 0.000 1.149 82 N HN 0.150 nan 8.380 nan 0.000 0.600 83 A N 0.467 123.270 122.820 -0.028 0.000 2.524 83 A HA 0.076 4.403 4.320 0.011 0.000 0.250 83 A C 0.101 177.651 177.584 -0.057 0.000 1.078 83 A CA -0.099 51.918 52.037 -0.033 0.000 0.761 83 A CB -0.384 18.602 19.000 -0.023 0.000 1.012 83 A HN 0.558 nan 8.150 nan 0.000 0.500 84 R N 2.290 122.731 120.500 -0.098 0.000 2.644 84 R HA -0.005 4.342 4.340 0.011 0.000 0.265 84 R C -0.722 175.540 176.300 -0.065 0.000 0.985 84 R CA 0.102 56.109 56.100 -0.154 0.000 1.097 84 R CB 0.356 30.453 30.300 -0.338 0.000 0.931 84 R HN 0.639 nan 8.270 nan 0.000 0.419 85 D N 1.111 121.496 120.400 -0.025 0.000 2.460 85 D HA 0.325 4.972 4.640 0.011 0.000 0.268 85 D C -1.241 175.086 176.300 0.045 0.000 1.153 85 D CA -0.270 53.732 54.000 0.003 0.000 0.929 85 D CB 0.881 41.674 40.800 -0.012 0.000 1.015 85 D HN 0.614 nan 8.370 nan 0.000 0.502 86 A N 2.724 125.585 122.820 0.068 0.000 2.330 86 A HA 0.573 4.900 4.320 0.011 0.000 0.327 86 A C -0.596 177.044 177.584 0.093 0.000 1.155 86 A CA -0.760 51.348 52.037 0.118 0.000 0.803 86 A CB 1.144 20.244 19.000 0.166 0.000 1.208 86 A HN 0.275 nan 8.150 nan 0.000 0.477 87 D N 1.324 121.778 120.400 0.091 0.000 2.192 87 D HA 0.431 5.078 4.640 0.011 0.000 0.246 87 D C -0.294 176.054 176.300 0.081 0.000 1.042 87 D CA -0.120 53.925 54.000 0.075 0.000 0.847 87 D CB 1.890 42.723 40.800 0.055 0.000 1.186 87 D HN 0.182 nan 8.370 nan 0.000 0.461 88 V N 2.540 122.498 119.914 0.074 0.000 2.530 88 V HA 0.040 4.167 4.120 0.011 0.000 0.282 88 V C 1.307 177.403 176.094 0.003 0.000 1.048 88 V CA -0.175 62.146 62.300 0.035 0.000 0.997 88 V CB 1.673 33.562 31.823 0.111 0.000 0.987 88 V HN 0.411 nan 8.190 nan 0.000 0.477 89 V N 3.018 122.892 119.914 -0.067 0.000 2.795 89 V HA 0.198 4.325 4.120 0.011 0.000 0.243 89 V C 0.248 176.304 176.094 -0.063 0.000 1.069 89 V CA 1.250 63.524 62.300 -0.045 0.000 1.089 89 V CB 0.475 32.273 31.823 -0.042 0.000 0.756 89 V HN 1.061 nan 8.190 nan 0.000 0.471 90 D N -1.744 118.597 120.400 -0.100 0.000 2.722 90 D HA 0.348 4.994 4.640 0.011 0.000 0.231 90 D C -1.478 174.816 176.300 -0.009 0.000 1.218 90 D CA -0.302 53.670 54.000 -0.046 0.000 0.753 90 D CB 1.288 42.048 40.800 -0.067 0.000 1.471 90 D HN 0.060 nan 8.370 nan 0.000 0.455 91 I N 1.504 122.114 120.570 0.067 0.000 2.478 91 I HA 0.446 4.622 4.170 0.011 0.000 0.287 91 I C -0.596 175.581 176.117 0.099 0.000 1.042 91 I CA -0.708 60.668 61.300 0.128 0.000 1.067 91 I CB 2.150 40.286 38.000 0.227 0.000 1.233 91 I HN 0.131 nan 8.210 nan 0.000 0.431 92 S N 4.835 120.568 115.700 0.055 0.000 2.664 92 S HA 0.347 4.824 4.470 0.011 0.000 0.262 92 S C -0.304 174.298 174.600 0.004 0.000 1.229 92 S CA -0.437 57.789 58.200 0.042 0.000 1.151 92 S CB 1.513 64.721 63.200 0.012 0.000 1.054 92 S HN 0.304 nan 8.310 nan 0.000 0.483 93 V N 3.371 123.313 119.914 0.047 0.000 2.508 93 V HA 0.284 4.410 4.120 0.011 0.000 0.281 93 V C 0.865 176.850 176.094 -0.182 0.000 1.041 93 V CA 0.047 62.287 62.300 -0.101 0.000 1.016 93 V CB 1.523 33.314 31.823 -0.054 0.000 0.984 93 V HN 0.801 nan 8.190 nan 0.000 0.478 94 S N 6.193 121.755 115.700 -0.229 0.000 2.645 94 S HA 0.321 4.798 4.470 0.011 0.000 0.266 94 S C -1.347 173.016 174.600 -0.394 0.000 1.258 94 S CA -1.151 56.949 58.200 -0.167 0.000 0.990 94 S CB 1.201 64.341 63.200 -0.100 0.000 0.967 94 S HN 0.585 nan 8.310 nan 0.000 0.556 95 P HA -0.178 nan 4.420 nan 0.000 0.213 95 P C 0.803 178.036 177.300 -0.112 0.000 1.176 95 P CA 1.802 64.944 63.100 0.069 0.000 0.919 95 P CB -0.278 31.550 31.700 0.214 0.000 0.791 96 D N -1.832 118.528 120.400 -0.067 0.000 2.357 96 D HA -0.059 4.588 4.640 0.011 0.000 0.216 96 D C 1.334 177.566 176.300 -0.114 0.000 0.973 96 D CA 1.483 55.445 54.000 -0.063 0.000 0.912 96 D CB -1.127 39.648 40.800 -0.041 0.000 0.900 96 D HN 0.406 nan 8.370 nan 0.000 0.501 97 G N -1.703 106.971 108.800 -0.209 0.000 2.159 97 G HA2 -0.205 3.762 3.960 0.011 0.000 0.170 97 G HA3 -0.205 3.762 3.960 0.011 0.000 0.170 97 G C 0.217 174.965 174.900 -0.254 0.000 1.007 97 G CA 0.024 44.986 45.100 -0.231 0.000 0.672 97 G HN 0.449 nan 8.290 nan 0.000 0.507 98 T N 1.183 115.591 114.554 -0.243 0.000 2.851 98 T HA 0.506 4.863 4.350 0.011 0.000 0.298 98 T C 0.545 175.031 174.700 -0.356 0.000 0.977 98 T CA 0.123 62.066 62.100 -0.260 0.000 1.126 98 T CB 1.570 70.345 68.868 -0.155 0.000 0.916 98 T HN 0.514 nan 8.240 nan 0.000 0.529 99 V N 5.158 124.733 119.914 -0.564 0.000 2.483 99 V HA 0.434 4.561 4.120 0.011 0.000 0.295 99 V C -0.046 175.804 176.094 -0.408 0.000 1.035 99 V CA -0.879 61.034 62.300 -0.645 0.000 0.896 99 V CB 1.783 32.791 31.823 -1.357 0.000 0.986 99 V HN 0.684 nan 8.190 nan 0.000 0.447 100 Q N 3.358 123.038 119.800 -0.200 0.000 2.413 100 Q HA 0.369 4.716 4.340 0.011 0.000 0.258 100 Q C -1.515 174.512 176.000 0.046 0.000 1.037 100 Q CA -0.379 55.389 55.803 -0.058 0.000 0.764 100 Q CB 2.171 30.880 28.738 -0.048 0.000 1.217 100 Q HN 0.798 nan 8.270 nan 0.000 0.490 101 Y N 3.032 123.326 120.300 -0.009 0.000 2.387 101 Y HA 0.597 5.154 4.550 0.011 0.000 0.336 101 Y C -1.508 174.418 175.900 0.043 0.000 1.067 101 Y CA -1.118 57.019 58.100 0.062 0.000 1.114 101 Y CB 1.060 39.641 38.460 0.203 0.000 1.208 101 Y HN 0.523 nan 8.280 nan 0.000 0.458 102 L N 6.395 127.249 121.223 -0.615 0.000 2.516 102 L HA 0.426 4.773 4.340 0.011 0.000 0.267 102 L C -1.491 175.021 176.870 -0.596 0.000 0.957 102 L CA -0.252 54.268 54.840 -0.533 0.000 0.860 102 L CB 1.731 43.555 42.059 -0.391 0.000 1.265 102 L HN 0.823 nan 8.230 nan 0.000 0.403 103 E N 3.555 123.520 120.200 -0.392 0.000 2.339 103 E HA 0.623 4.980 4.350 0.011 0.000 0.262 103 E C -0.875 175.890 176.600 0.274 0.000 0.934 103 E CA -1.131 55.214 56.400 -0.091 0.000 0.802 103 E CB 1.876 31.559 29.700 -0.028 0.000 1.275 103 E HN 0.402 nan 8.360 nan 0.000 0.427 104 R N 2.011 122.685 120.500 0.289 0.000 2.585 104 R HA 0.184 4.531 4.340 0.011 0.000 0.278 104 R C -1.257 175.124 176.300 0.135 0.000 1.663 104 R CA -0.503 55.765 56.100 0.280 0.000 1.592 104 R CB 0.061 30.485 30.300 0.207 0.000 1.200 104 R HN 0.583 nan 8.270 nan 0.000 0.611 105 F N 0.864 120.833 119.950 0.033 0.000 2.399 105 F HA 0.603 5.137 4.527 0.011 0.000 0.313 105 F C -0.089 175.662 175.800 -0.082 0.000 1.202 105 F CA -0.916 57.049 58.000 -0.057 0.000 1.192 105 F CB 0.786 39.695 39.000 -0.152 0.000 1.256 105 F HN 0.193 nan 8.300 nan 0.000 0.558 106 S N 0.811 116.408 115.700 -0.172 0.000 2.649 106 S HA 0.848 5.325 4.470 0.011 0.000 0.274 106 S C -1.196 173.348 174.600 -0.094 0.000 1.176 106 S CA -0.152 57.900 58.200 -0.248 0.000 0.988 106 S CB 0.798 63.917 63.200 -0.135 0.000 1.071 106 S HN 1.690 nan 8.310 nan 0.000 0.478 107 A N 3.043 125.793 122.820 -0.116 0.000 2.549 107 A HA 0.837 5.164 4.320 0.011 0.000 0.297 107 A C -0.386 177.062 177.584 -0.227 0.000 1.061 107 A CA -1.167 50.789 52.037 -0.135 0.000 0.690 107 A CB 1.349 20.256 19.000 -0.155 0.000 1.287 107 A HN 1.163 nan 8.150 nan 0.000 0.402 108 R N 1.234 121.603 120.500 -0.218 0.000 2.298 108 R HA 0.573 4.920 4.340 0.011 0.000 0.310 108 R C -1.167 174.946 176.300 -0.311 0.000 1.068 108 R CA -0.267 55.645 56.100 -0.313 0.000 0.957 108 R CB 0.566 30.739 30.300 -0.211 0.000 1.003 108 R HN 0.290 nan 8.270 nan 0.000 0.454 109 V N 5.102 124.692 119.914 -0.539 0.000 2.532 109 V HA 0.246 4.373 4.120 0.011 0.000 0.295 109 V C 0.241 176.199 176.094 -0.227 0.000 1.041 109 V CA -0.986 61.068 62.300 -0.411 0.000 0.926 109 V CB 1.638 33.043 31.823 -0.696 0.000 0.992 109 V HN 0.744 nan 8.190 nan 0.000 0.457 110 L N 3.910 125.113 121.223 -0.032 0.000 2.407 110 L HA 0.454 4.800 4.340 0.011 0.000 0.261 110 L C 0.259 177.208 176.870 0.133 0.000 1.108 110 L CA 0.255 55.126 54.840 0.051 0.000 0.995 110 L CB 0.739 42.829 42.059 0.053 0.000 1.349 110 L HN 0.776 nan 8.230 nan 0.000 0.423 111 S N 5.215 121.028 115.700 0.190 0.000 2.475 111 S HA 0.667 5.143 4.470 0.011 0.000 0.298 111 S C -2.453 172.221 174.600 0.123 0.000 1.119 111 S CA -1.466 56.852 58.200 0.197 0.000 1.085 111 S CB 1.498 64.827 63.200 0.215 0.000 1.028 111 S HN 0.358 nan 8.310 nan 0.000 0.489 112 P HA 0.428 nan 4.420 nan 0.000 0.276 112 P C -1.264 176.012 177.300 -0.041 0.000 1.252 112 P CA -0.535 62.598 63.100 0.056 0.000 0.802 112 P CB 0.619 32.362 31.700 0.072 0.000 1.035 113 L N 0.312 121.461 121.223 -0.124 0.000 2.371 113 L HA 0.494 4.841 4.340 0.011 0.000 0.262 113 L C -0.182 176.437 176.870 -0.419 0.000 1.006 113 L CA -0.657 53.974 54.840 -0.348 0.000 0.818 113 L CB 1.918 43.627 42.059 -0.584 0.000 1.354 113 L HN 0.216 nan 8.230 nan 0.000 0.415 114 D N 0.393 120.557 120.400 -0.394 0.000 2.472 114 D HA 0.325 4.972 4.640 0.011 0.000 0.234 114 D C -0.096 176.107 176.300 -0.163 0.000 1.088 114 D CA -0.221 53.628 54.000 -0.251 0.000 0.882 114 D CB 0.516 41.193 40.800 -0.205 0.000 1.037 114 D HN 0.304 nan 8.370 nan 0.000 0.520 115 F N 1.709 121.827 119.950 0.279 0.000 2.769 115 F HA 0.213 4.747 4.527 0.012 0.000 0.304 115 F C 2.284 178.286 175.800 0.336 0.000 1.158 115 F CA -0.257 57.926 58.000 0.304 0.000 1.398 115 F CB 0.096 39.220 39.000 0.207 0.000 1.094 115 F HN 0.265 nan 8.300 nan 0.000 0.553 116 R N 0.669 121.380 120.500 0.352 0.000 2.127 116 R HA -0.068 4.278 4.340 0.011 0.000 0.238 116 R C 1.392 177.678 176.300 -0.024 0.000 1.134 116 R CA 1.193 57.369 56.100 0.127 0.000 0.975 116 R CB -0.005 30.204 30.300 -0.152 0.000 0.865 116 R HN 0.228 nan 8.270 nan 0.000 0.447 117 R N -0.527 120.002 120.500 0.048 0.000 2.515 117 R HA 0.007 4.354 4.340 0.011 0.000 0.294 117 R C 0.441 176.971 176.300 0.384 0.000 1.021 117 R CA -0.264 55.897 56.100 0.101 0.000 1.081 117 R CB 0.081 30.192 30.300 -0.315 0.000 1.263 117 R HN 0.174 nan 8.270 nan 0.000 0.557 118 Y N 3.330 123.831 120.300 0.335 0.000 1.807 118 Y HA -0.344 4.213 4.550 0.011 0.000 0.160 118 Y C -1.163 174.846 175.900 0.182 0.000 1.054 118 Y CA 2.586 60.892 58.100 0.342 0.000 0.792 118 Y CB -1.737 36.932 38.460 0.348 0.000 0.659 118 Y HN 0.074 nan 8.280 nan 0.000 0.624 119 P HA -0.065 nan 4.420 nan 0.000 0.226 119 P C 0.083 176.807 177.300 -0.961 0.000 1.153 119 P CA 1.681 64.156 63.100 -1.042 0.000 0.777 119 P CB -0.274 30.864 31.700 -0.937 0.000 0.794 120 F N 0.700 120.584 119.950 -0.110 0.000 2.627 120 F HA 0.251 4.784 4.527 0.011 0.000 0.329 120 F C 0.318 176.021 175.800 -0.161 0.000 1.378 120 F CA -1.174 56.739 58.000 -0.145 0.000 1.134 120 F CB -0.012 38.950 39.000 -0.063 0.000 1.229 120 F HN -0.146 nan 8.300 nan 0.000 0.537 121 D N -0.940 119.459 120.400 -0.001 0.000 2.269 121 D HA 0.518 5.164 4.640 0.011 0.000 0.244 121 D C -0.542 175.795 176.300 0.061 0.000 0.992 121 D CA -0.745 53.264 54.000 0.015 0.000 0.894 121 D CB 2.011 42.872 40.800 0.102 0.000 1.248 121 D HN -0.075 nan 8.370 nan 0.000 0.468 122 S N 0.293 116.021 115.700 0.046 0.000 2.532 122 S HA 0.480 4.957 4.470 0.011 0.000 0.301 122 S C -0.750 173.885 174.600 0.059 0.000 1.083 122 S CA -0.763 57.497 58.200 0.100 0.000 1.025 122 S CB 1.477 64.694 63.200 0.027 0.000 1.056 122 S HN 0.347 nan 8.310 nan 0.000 0.494 123 Q N 1.095 120.924 119.800 0.048 0.000 2.433 123 Q HA 0.513 4.860 4.340 0.011 0.000 0.279 123 Q C -0.618 175.263 176.000 -0.199 0.000 1.105 123 Q CA -0.569 55.162 55.803 -0.121 0.000 0.815 123 Q CB 1.965 30.540 28.738 -0.270 0.000 1.403 123 Q HN 0.660 nan 8.270 nan 0.000 0.435 124 T N 1.160 115.567 114.554 -0.244 0.000 3.068 124 T HA 0.524 4.881 4.350 0.011 0.000 0.364 124 T C -0.522 173.862 174.700 -0.526 0.000 1.161 124 T CA -0.437 61.474 62.100 -0.316 0.000 1.155 124 T CB -0.483 68.263 68.868 -0.203 0.000 1.060 124 T HN 0.375 nan 8.240 nan 0.000 0.513 125 L N 4.945 125.839 121.223 -0.547 0.000 2.436 125 L HA 0.534 4.881 4.340 0.011 0.000 0.265 125 L C 0.711 177.245 176.870 -0.559 0.000 1.168 125 L CA -0.805 53.720 54.840 -0.525 0.000 0.815 125 L CB 0.510 42.138 42.059 -0.718 0.000 1.109 125 L HN 0.553 nan 8.230 nan 0.000 0.462 126 H N 2.909 121.953 119.070 -0.044 0.000 2.622 126 H HA 0.608 5.171 4.556 0.011 0.000 0.363 126 H C -0.705 174.503 175.328 -0.200 0.000 1.151 126 H CA -0.561 55.361 56.048 -0.210 0.000 1.184 126 H CB 2.604 32.069 29.762 -0.496 0.000 1.643 126 H HN 0.388 nan 8.280 nan 0.000 0.531 127 I N 1.634 122.127 120.570 -0.128 0.000 2.608 127 I HA 0.106 4.283 4.170 0.011 0.000 0.295 127 I C -0.404 175.574 176.117 -0.233 0.000 1.049 127 I CA -0.521 60.748 61.300 -0.052 0.000 1.063 127 I CB 2.002 40.105 38.000 0.171 0.000 1.248 127 I HN 0.483 nan 8.210 nan 0.000 0.424 128 Y N 3.771 124.065 120.300 -0.010 0.000 2.583 128 Y HA 0.392 4.949 4.550 0.011 0.000 0.270 128 Y C -0.100 175.716 175.900 -0.139 0.000 1.113 128 Y CA -0.122 57.964 58.100 -0.022 0.000 1.307 128 Y CB 0.266 38.739 38.460 0.023 0.000 1.369 128 Y HN 0.267 nan 8.280 nan 0.000 0.506 129 L N 1.089 122.213 121.223 -0.165 0.000 2.706 129 L HA -0.183 4.164 4.340 0.011 0.000 0.666 129 L C -0.604 176.252 176.870 -0.023 0.000 1.021 129 L CA 0.070 54.777 54.840 -0.221 0.000 1.360 129 L CB -1.796 40.116 42.059 -0.244 0.000 1.957 129 L HN 0.211 nan 8.230 nan 0.000 0.920 130 I N -0.547 120.018 120.570 -0.008 0.000 3.210 130 I HA 0.922 5.098 4.170 0.011 0.000 0.316 130 I C 0.317 176.432 176.117 -0.004 0.000 1.067 130 I CA -1.201 60.109 61.300 0.018 0.000 1.047 130 I CB 1.962 39.964 38.000 0.003 0.000 1.352 130 I HN 0.201 nan 8.210 nan 0.000 0.565 131 V N 1.801 121.719 119.914 0.006 0.000 2.823 131 V HA 0.386 4.513 4.120 0.011 0.000 0.296 131 V C -1.062 175.033 176.094 0.002 0.000 1.250 131 V CA -0.432 61.859 62.300 -0.016 0.000 0.939 131 V CB 1.903 33.707 31.823 -0.032 0.000 1.062 131 V HN 0.875 nan 8.190 nan 0.000 0.433 132 R N 3.675 124.170 120.500 -0.008 0.000 2.486 132 R HA 0.749 5.096 4.340 0.011 0.000 0.286 132 R C -0.026 176.283 176.300 0.015 0.000 0.999 132 R CA -0.237 55.866 56.100 0.004 0.000 0.993 132 R CB 1.714 32.010 30.300 -0.006 0.000 1.084 132 R HN 0.845 nan 8.270 nan 0.000 0.487 133 S N 1.072 116.783 115.700 0.019 0.000 2.693 133 S HA 0.295 4.772 4.470 0.011 0.000 0.276 133 S C 0.550 175.161 174.600 0.018 0.000 1.192 133 S CA -0.964 57.248 58.200 0.020 0.000 0.994 133 S CB 1.888 65.095 63.200 0.011 0.000 1.012 133 S HN 0.483 nan 8.310 nan 0.000 0.550 134 V N 0.161 120.083 119.914 0.013 0.000 3.449 134 V HA 0.189 4.316 4.120 0.011 0.000 0.208 134 V C 0.730 176.818 176.094 -0.012 0.000 1.269 134 V CA 0.624 62.930 62.300 0.010 0.000 1.301 134 V CB -0.412 31.432 31.823 0.035 0.000 1.306 134 V HN 0.960 nan 8.190 nan 0.000 0.531 135 D N -1.589 118.792 120.400 -0.032 0.000 2.368 135 D HA 0.079 4.726 4.640 0.011 0.000 0.305 135 D C 0.278 176.545 176.300 -0.055 0.000 1.143 135 D CA 0.396 54.371 54.000 -0.041 0.000 0.847 135 D CB 0.298 41.069 40.800 -0.047 0.000 1.357 135 D HN 0.364 nan 8.370 nan 0.000 0.526 136 T N 0.892 115.403 114.554 -0.073 0.000 2.859 136 T HA 0.512 4.869 4.350 0.011 0.000 0.281 136 T C -0.226 174.446 174.700 -0.046 0.000 1.005 136 T CA -0.840 61.216 62.100 -0.074 0.000 1.025 136 T CB 1.767 70.561 68.868 -0.123 0.000 0.977 136 T HN -0.079 nan 8.240 nan 0.000 0.458 137 R N 2.406 122.887 120.500 -0.031 0.000 2.490 137 R HA 0.335 4.682 4.340 0.011 0.000 0.280 137 R C -0.414 175.881 176.300 -0.008 0.000 1.077 137 R CA -0.465 55.626 56.100 -0.015 0.000 1.065 137 R CB -0.040 30.252 30.300 -0.012 0.000 1.003 137 R HN 0.598 nan 8.270 nan 0.000 0.470 138 N N 1.642 120.346 118.700 0.006 0.000 2.417 138 N HA 0.396 5.143 4.740 0.011 0.000 0.274 138 N C -0.614 174.903 175.510 0.012 0.000 0.987 138 N CA -0.277 52.782 53.050 0.014 0.000 0.912 138 N CB 1.554 40.056 38.487 0.024 0.000 1.177 138 N HN 0.352 nan 8.380 nan 0.000 0.490 139 I N 2.294 122.872 120.570 0.013 0.000 2.377 139 I HA 0.359 4.536 4.170 0.011 0.000 0.293 139 I C 0.022 176.153 176.117 0.023 0.000 0.987 139 I CA -1.176 60.130 61.300 0.011 0.000 1.185 139 I CB 1.318 39.320 38.000 0.003 0.000 1.341 139 I HN 0.213 nan 8.210 nan 0.000 0.455 140 V N 5.154 125.081 119.914 0.022 0.000 2.863 140 V HA 0.715 4.842 4.120 0.011 0.000 0.307 140 V C -0.332 175.783 176.094 0.033 0.000 1.061 140 V CA -0.658 61.664 62.300 0.036 0.000 1.024 140 V CB 1.934 33.780 31.823 0.039 0.000 1.049 140 V HN 0.686 nan 8.190 nan 0.000 0.471 141 L N 0.901 122.153 121.223 0.049 0.000 2.794 141 L HA 0.747 5.094 4.340 0.011 0.000 0.261 141 L C -0.412 176.490 176.870 0.053 0.000 0.989 141 L CA -0.554 54.305 54.840 0.032 0.000 0.900 141 L CB 2.016 44.087 42.059 0.019 0.000 1.473 141 L HN 1.052 nan 8.230 nan 0.000 0.414 142 A N 1.713 124.546 122.820 0.023 0.000 2.310 142 A HA 0.692 5.019 4.320 0.011 0.000 0.299 142 A C -0.930 176.684 177.584 0.050 0.000 1.147 142 A CA -0.350 51.715 52.037 0.047 0.000 0.818 142 A CB 1.190 20.162 19.000 -0.047 0.000 1.096 142 A HN 0.340 nan 8.150 nan 0.000 0.495 143 V N 3.287 123.251 119.914 0.083 0.000 2.313 143 V HA 0.161 4.288 4.120 0.011 0.000 0.278 143 V C -0.117 176.019 176.094 0.069 0.000 1.017 143 V CA -0.407 61.933 62.300 0.067 0.000 0.823 143 V CB 1.117 32.985 31.823 0.074 0.000 1.010 143 V HN 0.966 nan 8.190 nan 0.000 0.443 144 D N 3.982 124.409 120.400 0.044 0.000 2.378 144 D HA -0.029 4.618 4.640 0.011 0.000 0.227 144 D C 1.609 177.944 176.300 0.058 0.000 1.012 144 D CA 0.681 54.704 54.000 0.039 0.000 0.905 144 D CB 0.491 41.298 40.800 0.012 0.000 0.895 144 D HN 0.494 nan 8.370 nan 0.000 0.532 145 L N -0.097 121.163 121.223 0.061 0.000 2.446 145 L HA 0.059 4.406 4.340 0.011 0.000 0.219 145 L C 1.436 178.359 176.870 0.088 0.000 1.116 145 L CA 0.618 55.497 54.840 0.065 0.000 0.844 145 L CB 0.189 42.273 42.059 0.042 0.000 0.970 145 L HN -0.212 nan 8.230 nan 0.000 0.457 146 E N -0.533 119.730 120.200 0.105 0.000 2.501 146 E HA -0.005 4.352 4.350 0.011 0.000 0.201 146 E C 1.560 178.289 176.600 0.215 0.000 1.016 146 E CA -0.043 56.442 56.400 0.142 0.000 0.920 146 E CB 0.438 30.201 29.700 0.106 0.000 1.023 146 E HN 0.066 nan 8.360 nan 0.000 0.474 147 K N 0.704 121.212 120.400 0.179 0.000 2.380 147 K HA 0.019 4.346 4.320 0.011 0.000 0.198 147 K C 1.244 177.905 176.600 0.102 0.000 1.070 147 K CA 0.625 57.003 56.287 0.152 0.000 1.040 147 K CB 0.646 33.214 32.500 0.114 0.000 0.903 147 K HN 0.146 nan 8.250 nan 0.000 0.549 148 V N 0.273 120.282 119.914 0.159 0.000 3.437 148 V HA 0.051 4.178 4.120 0.011 0.000 0.276 148 V C 0.932 177.170 176.094 0.241 0.000 1.233 148 V CA 0.611 63.016 62.300 0.175 0.000 1.205 148 V CB -2.035 29.903 31.823 0.192 0.000 0.893 148 V HN 0.204 nan 8.190 nan 0.000 0.562 149 G N 1.294 110.262 108.800 0.280 0.000 2.239 149 G HA2 0.270 4.237 3.960 0.011 0.000 0.278 149 G HA3 0.270 4.237 3.960 0.011 0.000 0.278 149 G C -0.048 174.897 174.900 0.074 0.000 1.071 149 G CA 0.394 45.591 45.100 0.162 0.000 1.198 149 G HN 0.861 nan 8.290 nan 0.000 0.410 150 K N 2.347 122.404 120.400 -0.570 0.000 2.815 150 K HA -0.055 4.272 4.320 0.011 0.000 0.322 150 K C -0.624 175.694 176.600 -0.471 0.000 1.266 150 K CA -0.635 55.457 56.287 -0.326 0.000 1.076 150 K CB -0.017 32.474 32.500 -0.014 0.000 1.371 150 K HN 0.590 nan 8.250 nan 0.000 0.431 151 N N 1.147 119.620 118.700 -0.378 0.000 2.290 151 N HA 0.069 4.816 4.740 0.011 0.000 0.269 151 N C -0.210 175.278 175.510 -0.037 0.000 1.295 151 N CA -0.210 52.776 53.050 -0.108 0.000 0.932 151 N CB 0.451 38.929 38.487 -0.015 0.000 1.128 151 N HN 0.430 nan 8.380 nan 0.000 0.532 152 D N -0.114 120.293 120.400 0.012 0.000 2.395 152 D HA 0.125 4.772 4.640 0.011 0.000 0.226 152 D C -0.661 175.621 176.300 -0.029 0.000 1.146 152 D CA 0.406 54.405 54.000 -0.001 0.000 0.830 152 D CB 0.138 40.948 40.800 0.016 0.000 0.958 152 D HN 0.366 nan 8.370 nan 0.000 0.501 153 D N -0.306 120.070 120.400 -0.039 0.000 2.538 153 D HA 0.025 4.672 4.640 0.011 0.000 0.241 153 D C 0.380 176.648 176.300 -0.054 0.000 1.297 153 D CA -0.040 53.919 54.000 -0.070 0.000 0.804 153 D CB 1.347 42.112 40.800 -0.058 0.000 1.122 153 D HN -0.028 nan 8.370 nan 0.000 0.519 154 V N 0.965 120.859 119.914 -0.034 0.000 2.475 154 V HA 0.034 4.161 4.120 0.011 0.000 0.292 154 V C 1.384 177.532 176.094 0.089 0.000 1.003 154 V CA 0.047 62.349 62.300 0.003 0.000 1.120 154 V CB -0.308 31.485 31.823 -0.049 0.000 0.937 154 V HN 0.002 nan 8.190 nan 0.000 0.476 155 F N 3.916 123.862 119.950 -0.006 0.000 2.103 155 F HA 0.284 4.817 4.527 0.011 0.000 0.278 155 F C 1.191 177.011 175.800 0.033 0.000 1.176 155 F CA 0.159 58.171 58.000 0.019 0.000 1.116 155 F CB 0.252 39.275 39.000 0.039 0.000 1.030 155 F HN 0.517 nan 8.300 nan 0.000 0.498 156 L N 2.512 123.900 121.223 0.274 0.000 3.423 156 L HA -0.167 4.180 4.340 0.011 0.000 0.671 156 L C -0.201 176.767 176.870 0.164 0.000 1.083 156 L CA 0.630 55.526 54.840 0.092 0.000 1.201 156 L CB -1.999 40.069 42.059 0.016 0.000 1.578 156 L HN 0.528 nan 8.230 nan 0.000 0.839 157 T N 0.689 115.203 114.554 -0.068 0.000 2.946 157 T HA 0.445 4.802 4.350 0.011 0.000 0.312 157 T C 1.518 176.342 174.700 0.207 0.000 1.066 157 T CA 0.159 62.259 62.100 -0.000 0.000 1.138 157 T CB 1.002 69.757 68.868 -0.188 0.000 1.014 157 T HN 2.213 nan 8.240 nan 0.000 0.544 158 G N 1.344 110.228 108.800 0.140 0.000 2.179 158 G HA2 -0.212 3.755 3.960 0.011 0.000 0.257 158 G HA3 -0.212 3.755 3.960 0.011 0.000 0.257 158 G C -0.352 174.426 174.900 -0.203 0.000 1.010 158 G CA 0.050 45.145 45.100 -0.007 0.000 0.736 158 G HN 0.852 nan 8.290 nan 0.000 0.513 159 W N -0.328 120.974 121.300 0.002 0.000 3.274 159 W HA 0.504 5.171 4.660 0.012 0.000 0.327 159 W C -0.703 175.804 176.519 -0.020 0.000 1.172 159 W CA -0.984 56.347 57.345 -0.024 0.000 1.217 159 W CB 1.277 30.711 29.460 -0.044 0.000 1.376 159 W HN -0.038 nan 8.180 nan 0.000 0.507 160 D N 3.158 123.674 120.400 0.193 0.000 2.277 160 D HA 0.317 4.964 4.640 0.011 0.000 0.249 160 D C -0.188 176.182 176.300 0.117 0.000 1.134 160 D CA -0.031 54.036 54.000 0.112 0.000 0.863 160 D CB 1.436 42.266 40.800 0.049 0.000 1.143 160 D HN 0.205 nan 8.370 nan 0.000 0.458 161 I N 2.546 123.156 120.570 0.068 0.000 2.312 161 I HA 0.024 4.200 4.170 0.011 0.000 0.291 161 I C 1.358 177.483 176.117 0.014 0.000 1.031 161 I CA -0.202 61.109 61.300 0.019 0.000 1.293 161 I CB 1.196 39.189 38.000 -0.013 0.000 1.403 161 I HN 0.249 nan 8.210 nan 0.000 0.484 162 E N 3.250 123.456 120.200 0.010 0.000 2.102 162 E HA 0.020 4.377 4.350 0.011 0.000 0.190 162 E C -0.240 176.373 176.600 0.021 0.000 0.971 162 E CA 0.610 57.020 56.400 0.016 0.000 0.821 162 E CB 0.413 30.122 29.700 0.015 0.000 0.777 162 E HN 0.725 nan 8.360 nan 0.000 0.460 163 S N -1.210 114.507 115.700 0.028 0.000 2.579 163 S HA 0.277 4.754 4.470 0.011 0.000 0.290 163 S C -1.229 173.461 174.600 0.151 0.000 1.123 163 S CA -0.876 57.365 58.200 0.068 0.000 0.894 163 S CB -0.208 63.020 63.200 0.047 0.000 1.095 163 S HN 0.153 nan 8.310 nan 0.000 0.450 164 F N 3.614 123.552 119.950 -0.020 0.000 2.361 164 F HA 0.611 5.145 4.527 0.012 0.000 0.364 164 F C 0.556 176.373 175.800 0.030 0.000 1.117 164 F CA -0.124 57.878 58.000 0.002 0.000 1.071 164 F CB 1.030 40.035 39.000 0.009 0.000 1.188 164 F HN 1.005 nan 8.300 nan 0.000 0.464 165 T N 2.401 116.951 114.554 -0.007 0.000 2.693 165 T HA 0.932 5.289 4.350 0.011 0.000 0.278 165 T C -0.860 173.672 174.700 -0.279 0.000 0.994 165 T CA -0.946 61.063 62.100 -0.152 0.000 1.033 165 T CB 1.832 70.669 68.868 -0.053 0.000 1.342 165 T HN 0.749 nan 8.240 nan 0.000 0.538 166 A N -0.033 122.616 122.820 -0.285 0.000 2.605 166 A HA 0.628 4.955 4.320 0.011 0.000 0.294 166 A C -0.989 176.430 177.584 -0.275 0.000 1.062 166 A CA -0.809 50.981 52.037 -0.412 0.000 0.682 166 A CB 1.330 19.756 19.000 -0.956 0.000 1.278 166 A HN 0.953 nan 8.150 nan 0.000 0.410 167 V N 3.660 123.440 119.914 -0.222 0.000 2.364 167 V HA 0.120 4.247 4.120 0.011 0.000 0.252 167 V C 1.916 177.922 176.094 -0.146 0.000 1.075 167 V CA 0.570 62.791 62.300 -0.132 0.000 1.033 167 V CB -0.122 31.662 31.823 -0.065 0.000 1.116 167 V HN 1.220 nan 8.190 nan 0.000 0.488 168 V N 2.916 122.756 119.914 -0.125 0.000 2.250 168 V HA -0.182 3.945 4.120 0.011 0.000 0.250 168 V C 1.237 177.284 176.094 -0.079 0.000 1.060 168 V CA 1.236 63.474 62.300 -0.102 0.000 1.030 168 V CB -0.654 31.125 31.823 -0.073 0.000 0.643 168 V HN 0.685 nan 8.190 nan 0.000 0.445 169 K N 2.897 123.256 120.400 -0.068 0.000 2.402 169 K HA 0.303 4.630 4.320 0.011 0.000 0.285 169 K C -2.195 174.365 176.600 -0.068 0.000 1.054 169 K CA -1.294 54.957 56.287 -0.062 0.000 1.001 169 K CB 0.468 32.932 32.500 -0.060 0.000 0.946 169 K HN 0.478 nan 8.250 nan 0.000 0.473 170 P HA 0.136 nan 4.420 nan 0.000 0.276 170 P C -1.091 176.137 177.300 -0.121 0.000 1.261 170 P CA -0.603 62.457 63.100 -0.067 0.000 0.800 170 P CB 0.787 32.461 31.700 -0.044 0.000 1.066 171 A N 1.731 124.448 122.820 -0.173 0.000 2.267 171 A HA 0.440 4.767 4.320 0.011 0.000 0.315 171 A C -0.506 176.757 177.584 -0.535 0.000 1.297 171 A CA -0.557 51.264 52.037 -0.360 0.000 0.865 171 A CB -0.465 18.281 19.000 -0.423 0.000 1.165 171 A HN 0.428 nan 8.150 nan 0.000 0.513 172 N N 2.027 120.469 118.700 -0.430 0.000 2.426 172 N HA 0.578 5.325 4.740 0.011 0.000 0.257 172 N C -0.873 174.413 175.510 -0.374 0.000 1.002 172 N CA 0.048 52.916 53.050 -0.304 0.000 0.942 172 N CB 0.443 38.850 38.487 -0.134 0.000 1.112 172 N HN 0.493 nan 8.380 nan 0.000 0.499 173 F N 0.430 120.355 119.950 -0.042 0.000 2.375 173 F HA 0.685 5.218 4.527 0.011 0.000 0.317 173 F C 0.903 176.683 175.800 -0.034 0.000 1.124 173 F CA -1.283 56.692 58.000 -0.042 0.000 1.050 173 F CB 0.792 39.762 39.000 -0.049 0.000 1.314 173 F HN 0.292 nan 8.300 nan 0.000 0.511 174 A N 1.928 124.862 122.820 0.191 0.000 2.267 174 A HA 0.662 4.989 4.320 0.011 0.000 0.315 174 A C -1.615 176.019 177.584 0.084 0.000 1.297 174 A CA -0.452 51.646 52.037 0.101 0.000 0.865 174 A CB 0.493 19.525 19.000 0.053 0.000 1.165 174 A HN 0.613 nan 8.150 nan 0.000 0.513 175 L N 2.291 123.545 121.223 0.051 0.000 2.353 175 L HA 0.485 4.832 4.340 0.011 0.000 0.270 175 L C 0.041 176.904 176.870 -0.011 0.000 1.003 175 L CA 0.290 55.127 54.840 -0.004 0.000 0.862 175 L CB -0.035 41.986 42.059 -0.063 0.000 1.221 175 L HN 0.909 nan 8.230 nan 0.000 0.430 176 E N 2.849 123.043 120.200 -0.011 0.000 2.298 176 E HA -0.258 4.099 4.350 0.011 0.000 0.235 176 E C -0.421 176.176 176.600 -0.005 0.000 1.167 176 E CA 0.761 57.154 56.400 -0.012 0.000 0.708 176 E CB -1.282 28.406 29.700 -0.020 0.000 1.236 176 E HN 0.915 nan 8.360 nan 0.000 0.386 177 D N -0.583 119.817 120.400 -0.000 0.000 2.772 177 D HA -0.203 4.444 4.640 0.011 0.000 0.233 177 D C -0.318 175.983 176.300 0.002 0.000 1.143 177 D CA 1.569 55.570 54.000 0.001 0.000 0.700 177 D CB -0.256 40.542 40.800 -0.003 0.000 1.076 177 D HN 0.406 nan 8.370 nan 0.000 0.430 178 R N -0.015 120.490 120.500 0.007 0.000 2.792 178 R HA 0.228 4.575 4.340 0.011 0.000 0.285 178 R C -1.235 175.079 176.300 0.022 0.000 1.207 178 R CA -0.904 55.201 56.100 0.009 0.000 1.091 178 R CB 0.712 31.015 30.300 0.004 0.000 1.263 178 R HN 0.105 nan 8.270 nan 0.000 0.403 179 L N 1.294 122.532 121.223 0.026 0.000 2.455 179 L HA 0.400 4.747 4.340 0.011 0.000 0.272 179 L C -0.324 176.580 176.870 0.057 0.000 1.174 179 L CA 0.584 55.452 54.840 0.046 0.000 0.869 179 L CB 0.479 42.554 42.059 0.028 0.000 1.130 179 L HN 0.553 nan 8.230 nan 0.000 0.474 180 E N 2.008 122.273 120.200 0.108 0.000 2.264 180 E HA 0.644 5.001 4.350 0.011 0.000 0.260 180 E C -1.007 175.694 176.600 0.168 0.000 0.961 180 E CA -0.966 55.508 56.400 0.123 0.000 0.834 180 E CB 1.799 31.567 29.700 0.114 0.000 1.230 180 E HN 0.716 nan 8.360 nan 0.000 0.412 181 S N 0.900 116.678 115.700 0.130 0.000 2.672 181 S HA 0.280 4.757 4.470 0.011 0.000 0.291 181 S C -1.362 173.304 174.600 0.110 0.000 1.145 181 S CA -0.771 57.480 58.200 0.085 0.000 1.013 181 S CB 0.705 63.922 63.200 0.028 0.000 1.017 181 S HN 0.416 nan 8.310 nan 0.000 0.487 182 K N 5.420 125.902 120.400 0.137 0.000 2.259 182 K HA 0.630 4.957 4.320 0.011 0.000 0.252 182 K C -1.341 175.317 176.600 0.097 0.000 0.936 182 K CA -0.702 55.679 56.287 0.156 0.000 0.810 182 K CB 1.054 33.738 32.500 0.306 0.000 1.143 182 K HN 0.643 nan 8.250 nan 0.000 0.427 183 L N 1.528 122.832 121.223 0.135 0.000 2.304 183 L HA 0.398 4.745 4.340 0.011 0.000 0.268 183 L C -0.749 176.267 176.870 0.243 0.000 1.010 183 L CA -0.930 53.980 54.840 0.118 0.000 0.813 183 L CB 1.820 43.941 42.059 0.104 0.000 1.315 183 L HN 0.707 nan 8.230 nan 0.000 0.445 184 D N 0.268 120.739 120.400 0.119 0.000 2.440 184 D HA 0.249 4.895 4.640 0.011 0.000 0.252 184 D C -1.437 174.861 176.300 -0.002 0.000 1.180 184 D CA -0.244 53.873 54.000 0.196 0.000 0.894 184 D CB 0.578 41.520 40.800 0.236 0.000 1.111 184 D HN 0.105 nan 8.370 nan 0.000 0.544 185 Y N 1.934 122.259 120.300 0.042 0.000 2.341 185 Y HA 0.320 4.877 4.550 0.011 0.000 0.340 185 Y C 0.635 176.659 175.900 0.206 0.000 0.997 185 Y CA -0.334 57.821 58.100 0.091 0.000 1.149 185 Y CB 1.284 39.839 38.460 0.158 0.000 1.171 185 Y HN 0.150 nan 8.280 nan 0.000 0.494 186 Q N 3.733 123.708 119.800 0.291 0.000 2.347 186 Q HA 0.361 4.707 4.340 0.011 0.000 0.262 186 Q C -1.366 174.793 176.000 0.264 0.000 0.980 186 Q CA -0.997 54.903 55.803 0.161 0.000 0.867 186 Q CB 1.902 30.681 28.738 0.069 0.000 1.242 186 Q HN 0.474 nan 8.270 nan 0.000 0.453 187 L N 3.943 125.164 121.223 -0.003 0.000 2.277 187 L HA 0.341 4.688 4.340 0.011 0.000 0.284 187 L C -0.840 175.887 176.870 -0.238 0.000 1.028 187 L CA -0.068 54.683 54.840 -0.149 0.000 0.835 187 L CB 0.678 42.485 42.059 -0.421 0.000 1.215 187 L HN 0.430 nan 8.230 nan 0.000 0.425 188 R N 6.549 126.970 120.500 -0.131 0.000 2.265 188 R HA 0.637 4.984 4.340 0.011 0.000 0.319 188 R C -0.898 175.341 176.300 -0.101 0.000 1.006 188 R CA -0.481 55.545 56.100 -0.124 0.000 0.880 188 R CB 1.220 31.486 30.300 -0.057 0.000 1.077 188 R HN 0.769 nan 8.270 nan 0.000 0.454 189 I N -1.006 119.505 120.570 -0.098 0.000 2.656 189 I HA 0.426 4.603 4.170 0.011 0.000 0.292 189 I C 0.010 176.252 176.117 0.207 0.000 1.144 189 I CA -0.931 60.381 61.300 0.021 0.000 1.038 189 I CB 2.318 40.260 38.000 -0.098 0.000 1.244 189 I HN 0.408 nan 8.210 nan 0.000 0.420 190 S N 4.261 120.107 115.700 0.244 0.000 2.617 190 S HA 0.637 5.114 4.470 0.011 0.000 0.283 190 S C -0.203 174.524 174.600 0.211 0.000 1.189 190 S CA -0.771 57.565 58.200 0.226 0.000 1.036 190 S CB 1.878 65.146 63.200 0.113 0.000 1.014 190 S HN 0.885 nan 8.310 nan 0.000 0.522 191 R N 0.708 121.127 120.500 -0.136 0.000 2.531 191 R HA 0.242 4.589 4.340 0.011 0.000 0.273 191 R C -0.277 175.783 176.300 -0.400 0.000 1.070 191 R CA -0.182 55.486 56.100 -0.720 0.000 1.112 191 R CB 0.379 30.081 30.300 -0.997 0.000 1.049 191 R HN 0.797 nan 8.270 nan 0.000 0.508 192 Q N 3.871 123.362 119.800 -0.514 0.000 3.006 192 Q HA 0.084 4.431 4.340 0.011 0.000 0.260 192 Q C -1.074 174.623 176.000 -0.505 0.000 1.356 192 Q CA -0.407 55.141 55.803 -0.425 0.000 1.070 192 Q CB -0.018 28.546 28.738 -0.289 0.000 1.507 192 Q HN 0.502 nan 8.270 nan 0.000 0.568 193 Y N -0.972 119.022 120.300 -0.510 0.000 2.702 193 Y HA 0.132 4.689 4.550 0.011 0.000 0.336 193 Y C 0.391 176.219 175.900 -0.120 0.000 1.235 193 Y CA -0.167 57.534 58.100 -0.666 0.000 1.492 193 Y CB 0.261 38.268 38.460 -0.754 0.000 1.308 193 Y HN 0.482 nan 8.280 nan 0.000 0.589 194 F N 0.188 120.024 119.950 -0.190 0.000 1.771 194 F HA -0.205 4.330 4.527 0.012 0.000 0.252 194 F C 1.743 177.582 175.800 0.066 0.000 1.272 194 F CA 0.950 58.908 58.000 -0.070 0.000 1.227 194 F CB -1.117 37.739 39.000 -0.239 0.000 2.086 194 F HN 0.420 nan 8.300 nan 0.000 0.104 195 S N 0.840 116.675 115.700 0.226 0.000 2.488 195 S HA -0.195 4.281 4.470 0.011 0.000 0.246 195 S C 1.368 176.012 174.600 0.074 0.000 0.992 195 S CA 1.649 59.913 58.200 0.107 0.000 0.963 195 S CB -0.965 62.378 63.200 0.239 0.000 0.754 195 S HN 0.581 nan 8.310 nan 0.000 0.519 196 Y N 0.787 120.995 120.300 -0.154 0.000 2.516 196 Y HA 0.326 4.883 4.550 0.012 0.000 0.291 196 Y C 1.774 177.586 175.900 -0.147 0.000 1.131 196 Y CA -0.786 57.221 58.100 -0.156 0.000 1.281 196 Y CB -0.526 37.789 38.460 -0.241 0.000 1.013 196 Y HN 0.293 nan 8.280 nan 0.000 0.554 197 I N -0.065 120.472 120.570 -0.055 0.000 2.405 197 I HA -0.044 4.133 4.170 0.011 0.000 0.236 197 I C -0.620 175.390 176.117 -0.179 0.000 1.071 197 I CA 0.191 61.423 61.300 -0.113 0.000 1.398 197 I CB -1.292 36.633 38.000 -0.125 0.000 1.162 197 I HN -0.115 nan 8.210 nan 0.000 0.432 198 P HA -0.120 nan 4.420 nan 0.000 0.220 198 P C 0.739 177.977 177.300 -0.104 0.000 1.144 198 P CA 1.489 64.486 63.100 -0.172 0.000 0.800 198 P CB -0.047 31.533 31.700 -0.199 0.000 0.772 199 N N -2.393 116.248 118.700 -0.098 0.000 2.332 199 N HA 0.122 4.869 4.740 0.011 0.000 0.190 199 N C 1.008 176.539 175.510 0.034 0.000 1.117 199 N CA 0.430 53.460 53.050 -0.034 0.000 0.883 199 N CB 0.704 39.152 38.487 -0.065 0.000 1.089 199 N HN 0.107 nan 8.380 nan 0.000 0.480 200 I N 0.229 120.782 120.570 -0.029 0.000 3.669 200 I HA 0.085 4.262 4.170 0.011 0.000 0.255 200 I C 1.880 177.908 176.117 -0.149 0.000 1.144 200 I CA 0.061 61.363 61.300 0.003 0.000 1.447 200 I CB -0.481 37.500 38.000 -0.032 0.000 1.622 200 I HN -0.182 nan 8.210 nan 0.000 0.435 201 I N 1.702 122.199 120.570 -0.120 0.000 2.090 201 I HA -0.239 3.938 4.170 0.011 0.000 0.236 201 I C 2.731 178.664 176.117 -0.306 0.000 1.064 201 I CA 1.667 62.882 61.300 -0.141 0.000 1.324 201 I CB -1.021 36.967 38.000 -0.020 0.000 1.044 201 I HN 0.136 nan 8.210 nan 0.000 0.399 202 L N 0.444 121.452 121.223 -0.357 0.000 1.955 202 L HA -0.190 4.156 4.340 0.011 0.000 0.213 202 L C 0.022 176.351 176.870 -0.902 0.000 1.072 202 L CA 2.112 56.546 54.840 -0.676 0.000 0.755 202 L CB -2.422 39.263 42.059 -0.623 0.000 0.888 202 L HN 0.152 nan 8.230 nan 0.000 0.432 203 P HA -0.230 nan 4.420 nan 0.000 0.217 203 P C 1.907 178.791 177.300 -0.694 0.000 1.151 203 P CA 1.692 64.527 63.100 -0.442 0.000 0.849 203 P CB -0.047 31.553 31.700 -0.166 0.000 0.787 204 M N -1.609 117.485 119.600 -0.842 0.000 2.086 204 M HA -0.152 4.335 4.480 0.011 0.000 0.261 204 M C 2.012 177.971 176.300 -0.568 0.000 1.067 204 M CA 1.789 56.612 55.300 -0.794 0.000 1.116 204 M CB -0.656 31.606 32.600 -0.564 0.000 1.348 204 M HN -0.076 nan 8.290 nan 0.000 0.407 205 L N -0.779 120.073 121.223 -0.618 0.000 1.976 205 L HA -0.257 4.090 4.340 0.011 0.000 0.209 205 L C 2.293 178.578 176.870 -0.975 0.000 1.071 205 L CA 1.714 56.050 54.840 -0.841 0.000 0.746 205 L CB -0.832 40.787 42.059 -0.734 0.000 0.890 205 L HN 0.286 nan 8.230 nan 0.000 0.432 206 F N 0.530 120.114 119.950 -0.609 0.000 2.063 206 F HA -0.372 4.162 4.527 0.012 0.000 0.298 206 F C 2.560 178.152 175.800 -0.347 0.000 1.105 206 F CA 1.555 59.336 58.000 -0.365 0.000 1.215 206 F CB -0.543 38.347 39.000 -0.182 0.000 0.972 206 F HN 0.189 nan 8.300 nan 0.000 0.483 207 I N -0.941 119.540 120.570 -0.148 0.000 2.361 207 I HA -0.217 3.960 4.170 0.011 0.000 0.251 207 I C 2.263 178.239 176.117 -0.236 0.000 1.133 207 I CA 1.255 62.481 61.300 -0.124 0.000 1.413 207 I CB -0.591 37.369 38.000 -0.067 0.000 1.073 207 I HN 0.170 nan 8.210 nan 0.000 0.424 208 L N 0.595 121.536 121.223 -0.470 0.000 2.093 208 L HA -0.106 4.241 4.340 0.011 0.000 0.208 208 L C 2.213 178.494 176.870 -0.982 0.000 1.085 208 L CA 1.843 56.196 54.840 -0.812 0.000 0.755 208 L CB -0.589 40.865 42.059 -1.008 0.000 0.904 208 L HN 0.100 nan 8.230 nan 0.000 0.435 209 F N 0.209 119.758 119.950 -0.668 0.000 2.039 209 F HA -0.128 4.405 4.527 0.011 0.000 0.294 209 F C 2.467 178.075 175.800 -0.321 0.000 1.130 209 F CA 1.197 58.899 58.000 -0.497 0.000 1.189 209 F CB -1.315 37.627 39.000 -0.098 0.000 0.983 209 F HN -0.013 nan 8.300 nan 0.000 0.471 210 I N 0.172 120.734 120.570 -0.013 0.000 2.181 210 I HA -0.429 3.748 4.170 0.011 0.000 0.247 210 I C 2.709 178.760 176.117 -0.110 0.000 1.081 210 I CA 1.793 63.063 61.300 -0.050 0.000 1.340 210 I CB -0.863 37.109 38.000 -0.046 0.000 1.036 210 I HN 0.264 nan 8.210 nan 0.000 0.417 211 S N 1.843 117.389 115.700 -0.257 0.000 2.372 211 S HA -0.234 4.243 4.470 0.011 0.000 0.227 211 S C 1.381 175.852 174.600 -0.214 0.000 1.044 211 S CA 2.040 60.047 58.200 -0.322 0.000 1.050 211 S CB -0.574 62.173 63.200 -0.755 0.000 0.901 211 S HN 0.663 nan 8.310 nan 0.000 0.447 212 W N 0.786 121.918 121.300 -0.280 0.000 3.015 212 W HA 0.599 5.265 4.660 0.010 0.000 0.429 212 W C 1.356 177.706 176.519 -0.282 0.000 0.976 212 W CA -0.578 56.451 57.345 -0.527 0.000 2.086 212 W CB -1.510 27.613 29.460 -0.562 0.000 1.125 212 W HN 0.073 nan 8.180 nan 0.000 0.721 213 T N 1.239 115.876 114.554 0.139 0.000 3.007 213 T HA -0.006 4.351 4.350 0.011 0.000 0.270 213 T C 1.734 176.565 174.700 0.219 0.000 1.107 213 T CA 1.794 63.958 62.100 0.105 0.000 1.118 213 T CB -0.147 68.719 68.868 -0.005 0.000 0.889 213 T HN 0.301 nan 8.240 nan 0.000 0.506 214 A N -0.564 122.299 122.820 0.073 0.000 2.310 214 A HA 0.355 4.682 4.320 0.011 0.000 0.230 214 A C 1.358 179.086 177.584 0.240 0.000 1.294 214 A CA -0.071 52.032 52.037 0.110 0.000 0.898 214 A CB -0.891 18.128 19.000 0.031 0.000 0.917 214 A HN 0.672 nan 8.150 nan 0.000 0.491 215 F N -2.143 118.002 119.950 0.325 0.000 2.446 215 F HA 0.007 4.540 4.527 0.009 0.000 0.292 215 F C 1.375 177.138 175.800 -0.061 0.000 1.096 215 F CA -0.303 57.713 58.000 0.026 0.000 1.438 215 F CB 0.157 39.019 39.000 -0.231 0.000 1.107 215 F HN 0.476 nan 8.300 nan 0.000 0.546 216 W N 1.217 122.611 121.300 0.157 0.000 3.364 216 W HA 0.252 4.917 4.660 0.009 0.000 0.397 216 W C 0.478 177.036 176.519 0.064 0.000 1.107 216 W CA 0.036 57.429 57.345 0.080 0.000 1.892 216 W CB -0.055 29.437 29.460 0.054 0.000 1.027 216 W HN -0.174 nan 8.180 nan 0.000 0.761 217 S N -0.688 115.164 115.700 0.253 0.000 2.627 217 S HA 0.532 5.009 4.470 0.011 0.000 0.283 217 S C 0.552 175.237 174.600 0.141 0.000 1.127 217 S CA -0.276 58.030 58.200 0.177 0.000 0.863 217 S CB 1.923 65.221 63.200 0.164 0.000 1.121 217 S HN -0.024 nan 8.310 nan 0.000 0.479 218 T N 0.677 115.305 114.554 0.124 0.000 2.966 218 T HA 0.161 4.517 4.350 0.011 0.000 0.254 218 T C 0.377 175.173 174.700 0.161 0.000 0.961 218 T CA 0.210 62.384 62.100 0.124 0.000 0.915 218 T CB -0.051 68.868 68.868 0.085 0.000 1.186 218 T HN 0.741 nan 8.240 nan 0.000 0.505 219 S N 2.452 118.236 115.700 0.141 0.000 2.429 219 S HA 0.179 4.656 4.470 0.011 0.000 0.292 219 S C 0.822 175.528 174.600 0.175 0.000 1.183 219 S CA -0.672 57.617 58.200 0.149 0.000 1.088 219 S CB 0.095 63.354 63.200 0.099 0.000 1.018 219 S HN 0.283 nan 8.310 nan 0.000 0.511 220 Y N 3.095 123.430 120.300 0.057 0.000 2.128 220 Y HA -0.181 4.373 4.550 0.007 0.000 0.284 220 Y C 2.394 178.276 175.900 -0.030 0.000 1.154 220 Y CA 2.296 60.371 58.100 -0.042 0.000 1.149 220 Y CB -0.330 37.963 38.460 -0.279 0.000 0.976 220 Y HN 0.746 nan 8.280 nan 0.000 0.505 221 E N 0.361 120.587 120.200 0.042 0.000 2.070 221 E HA -0.220 4.137 4.350 0.011 0.000 0.197 221 E C 2.023 178.586 176.600 -0.062 0.000 1.004 221 E CA 1.543 57.922 56.400 -0.035 0.000 0.805 221 E CB -0.532 29.186 29.700 0.030 0.000 0.744 221 E HN 0.490 nan 8.360 nan 0.000 0.451 222 A N -0.064 122.749 122.820 -0.012 0.000 2.275 222 A HA 0.054 4.381 4.320 0.011 0.000 0.212 222 A C 1.591 179.166 177.584 -0.014 0.000 1.201 222 A CA 0.300 52.334 52.037 -0.006 0.000 0.843 222 A CB -0.077 18.937 19.000 0.024 0.000 0.873 222 A HN 0.106 nan 8.150 nan 0.000 0.492 223 N N -0.370 118.306 118.700 -0.041 0.000 2.387 223 N HA -0.049 4.698 4.740 0.011 0.000 0.176 223 N C 1.896 177.342 175.510 -0.108 0.000 1.022 223 N CA 1.570 54.598 53.050 -0.036 0.000 0.883 223 N CB -0.063 38.441 38.487 0.029 0.000 1.019 223 N HN 0.388 nan 8.380 nan 0.000 0.435 224 V N -1.276 118.491 119.914 -0.246 0.000 2.323 224 V HA -0.070 4.056 4.120 0.011 0.000 0.244 224 V C 1.839 177.866 176.094 -0.112 0.000 1.041 224 V CA 1.807 63.971 62.300 -0.227 0.000 1.025 224 V CB -1.369 30.224 31.823 -0.382 0.000 0.656 224 V HN 0.078 nan 8.190 nan 0.000 0.451 225 T N 0.959 115.454 114.554 -0.099 0.000 2.848 225 T HA -0.109 4.248 4.350 0.011 0.000 0.269 225 T C 1.665 176.350 174.700 -0.025 0.000 1.081 225 T CA 2.010 64.081 62.100 -0.047 0.000 1.125 225 T CB -0.304 68.543 68.868 -0.034 0.000 0.848 225 T HN 0.346 nan 8.240 nan 0.000 0.503 226 L N 0.345 121.549 121.223 -0.031 0.000 2.194 226 L HA 0.087 4.434 4.340 0.011 0.000 0.197 226 L C 2.553 179.421 176.870 -0.004 0.000 1.106 226 L CA 1.128 55.960 54.840 -0.014 0.000 0.785 226 L CB -0.892 41.161 42.059 -0.011 0.000 0.960 226 L HN 0.115 nan 8.230 nan 0.000 0.465 227 V N -0.442 119.468 119.914 -0.007 0.000 2.392 227 V HA -0.230 3.897 4.120 0.011 0.000 0.249 227 V C 2.579 178.736 176.094 0.105 0.000 1.059 227 V CA 1.310 63.623 62.300 0.022 0.000 1.051 227 V CB -0.647 31.195 31.823 0.032 0.000 0.658 227 V HN 0.229 nan 8.190 nan 0.000 0.455 228 V N -0.376 119.576 119.914 0.063 0.000 2.323 228 V HA -0.199 3.928 4.120 0.011 0.000 0.244 228 V C 2.644 178.780 176.094 0.071 0.000 1.041 228 V CA 2.141 64.487 62.300 0.077 0.000 1.025 228 V CB -0.444 31.396 31.823 0.028 0.000 0.656 228 V HN 0.534 nan 8.190 nan 0.000 0.451 229 S N 0.508 116.235 115.700 0.044 0.000 2.368 229 S HA -0.288 4.189 4.470 0.011 0.000 0.226 229 S C 2.191 176.830 174.600 0.065 0.000 1.044 229 S CA 2.407 60.631 58.200 0.041 0.000 1.062 229 S CB -0.561 62.653 63.200 0.024 0.000 0.931 229 S HN 0.892 nan 8.310 nan 0.000 0.440 230 T N 0.664 115.278 114.554 0.100 0.000 2.833 230 T HA -0.039 4.318 4.350 0.011 0.000 0.269 230 T C 1.746 176.537 174.700 0.151 0.000 1.054 230 T CA 1.200 63.392 62.100 0.152 0.000 1.135 230 T CB -0.556 68.420 68.868 0.180 0.000 0.869 230 T HN 0.229 nan 8.240 nan 0.000 0.466 231 L N 0.892 122.199 121.223 0.141 0.000 2.012 231 L HA 0.088 4.435 4.340 0.011 0.000 0.210 231 L C 2.401 179.197 176.870 -0.124 0.000 1.073 231 L CA 1.381 56.082 54.840 -0.232 0.000 0.748 231 L CB -0.742 41.310 42.059 -0.011 0.000 0.891 231 L HN 0.305 nan 8.230 nan 0.000 0.431 232 I N -0.314 120.254 120.570 -0.003 0.000 2.068 232 I HA -0.425 3.752 4.170 0.011 0.000 0.238 232 I C 2.597 178.727 176.117 0.021 0.000 1.046 232 I CA 1.687 62.997 61.300 0.017 0.000 1.306 232 I CB -0.668 37.347 38.000 0.024 0.000 1.023 232 I HN 0.425 nan 8.210 nan 0.000 0.399 233 A N -0.364 122.484 122.820 0.047 0.000 2.009 233 A HA -0.360 3.967 4.320 0.011 0.000 0.222 233 A C 2.080 179.776 177.584 0.185 0.000 1.175 233 A CA 2.547 54.650 52.037 0.111 0.000 0.651 233 A CB -1.179 17.902 19.000 0.134 0.000 0.815 233 A HN 0.685 nan 8.150 nan 0.000 0.459 234 H N -0.752 118.267 119.070 -0.085 0.000 2.403 234 H HA 0.094 4.657 4.556 0.012 0.000 0.298 234 H C 1.706 176.952 175.328 -0.136 0.000 1.059 234 H CA 1.522 57.450 56.048 -0.200 0.000 1.363 234 H CB -0.183 29.194 29.762 -0.642 0.000 1.410 234 H HN 0.443 nan 8.280 nan 0.000 0.528 235 I N 0.423 120.952 120.570 -0.068 0.000 2.226 235 I HA -0.261 3.916 4.170 0.011 0.000 0.245 235 I C 2.656 178.743 176.117 -0.050 0.000 1.100 235 I CA 1.091 62.392 61.300 0.002 0.000 1.374 235 I CB -0.477 37.572 38.000 0.081 0.000 1.057 235 I HN 0.414 nan 8.210 nan 0.000 0.413 236 A N 0.255 123.046 122.820 -0.048 0.000 2.024 236 A HA -0.201 4.126 4.320 0.011 0.000 0.220 236 A C 2.002 179.422 177.584 -0.274 0.000 1.164 236 A CA 1.713 53.664 52.037 -0.143 0.000 0.643 236 A CB -0.800 18.109 19.000 -0.152 0.000 0.806 236 A HN 0.405 nan 8.150 nan 0.000 0.451 237 F N -1.028 118.788 119.950 -0.224 0.000 2.374 237 F HA 0.074 4.607 4.527 0.011 0.000 0.291 237 F C 2.068 177.711 175.800 -0.262 0.000 1.084 237 F CA 0.894 58.744 58.000 -0.250 0.000 1.413 237 F CB -0.398 38.421 39.000 -0.301 0.000 1.099 237 F HN 0.314 nan 8.300 nan 0.000 0.534 238 N N 0.950 119.553 118.700 -0.162 0.000 2.166 238 N HA -0.173 4.574 4.740 0.011 0.000 0.186 238 N C 1.791 177.277 175.510 -0.040 0.000 1.019 238 N CA 1.374 54.363 53.050 -0.102 0.000 0.856 238 N CB -0.218 38.258 38.487 -0.019 0.000 0.993 238 N HN 0.239 nan 8.380 nan 0.000 0.426 239 I N -0.305 120.231 120.570 -0.057 0.000 2.286 239 I HA -0.169 4.008 4.170 0.011 0.000 0.245 239 I C 2.019 178.082 176.117 -0.090 0.000 1.104 239 I CA 0.375 61.638 61.300 -0.062 0.000 1.397 239 I CB -0.112 37.851 38.000 -0.061 0.000 1.072 239 I HN 0.265 nan 8.210 nan 0.000 0.417 240 L N 0.108 121.253 121.223 -0.131 0.000 2.042 240 L HA -0.214 4.133 4.340 0.011 0.000 0.210 240 L C 2.319 179.128 176.870 -0.101 0.000 1.076 240 L CA 1.805 56.555 54.840 -0.149 0.000 0.749 240 L CB -0.344 41.572 42.059 -0.239 0.000 0.893 240 L HN -0.023 nan 8.230 nan 0.000 0.432 241 V N -0.565 119.311 119.914 -0.064 0.000 2.488 241 V HA -0.222 3.905 4.120 0.011 0.000 0.246 241 V C 2.488 178.548 176.094 -0.056 0.000 1.046 241 V CA 1.787 64.076 62.300 -0.018 0.000 1.053 241 V CB -0.328 31.523 31.823 0.047 0.000 0.679 241 V HN 0.592 nan 8.190 nan 0.000 0.458 242 E N -0.802 119.360 120.200 -0.065 0.000 2.274 242 E HA -0.182 4.175 4.350 0.011 0.000 0.194 242 E C 2.130 178.661 176.600 -0.115 0.000 0.996 242 E CA 1.320 57.666 56.400 -0.090 0.000 0.840 242 E CB 0.092 29.759 29.700 -0.055 0.000 0.772 242 E HN 0.521 nan 8.360 nan 0.000 0.491 243 T N 0.446 114.940 114.554 -0.100 0.000 2.851 243 T HA 0.015 4.372 4.350 0.011 0.000 0.262 243 T C 1.122 175.759 174.700 -0.105 0.000 1.043 243 T CA 0.491 62.534 62.100 -0.095 0.000 1.140 243 T CB -0.017 68.803 68.868 -0.080 0.000 0.872 243 T HN 0.127 nan 8.240 nan 0.000 0.446 244 N N 1.657 120.292 118.700 -0.108 0.000 2.623 244 N HA 0.237 4.984 4.740 0.011 0.000 0.263 244 N C -1.159 174.229 175.510 -0.204 0.000 1.218 244 N CA 0.123 53.114 53.050 -0.098 0.000 0.949 244 N CB 0.302 38.767 38.487 -0.037 0.000 1.270 244 N HN 0.194 nan 8.380 nan 0.000 0.507 245 L N 0.762 121.812 121.223 -0.288 0.000 2.666 245 L HA 0.338 4.685 4.340 0.011 0.000 0.259 245 L C -2.434 174.185 176.870 -0.419 0.000 0.919 245 L CA -1.319 53.202 54.840 -0.532 0.000 0.927 245 L CB 2.404 44.072 42.059 -0.652 0.000 1.423 245 L HN -0.039 nan 8.230 nan 0.000 0.426 246 P HA 0.249 nan 4.420 nan 0.000 0.277 246 P C -0.999 176.167 177.300 -0.224 0.000 1.271 246 P CA -0.542 62.409 63.100 -0.249 0.000 0.795 246 P CB 0.637 32.257 31.700 -0.134 0.000 1.101 247 K N 1.011 121.336 120.400 -0.126 0.000 2.278 247 K HA 0.136 4.463 4.320 0.011 0.000 0.237 247 K C 0.353 176.887 176.600 -0.111 0.000 1.229 247 K CA 0.121 56.340 56.287 -0.115 0.000 1.155 247 K CB -1.400 31.058 32.500 -0.070 0.000 1.590 247 K HN 0.527 nan 8.250 nan 0.000 0.290 248 T N -0.504 113.920 114.554 -0.216 0.000 2.934 248 T HA 0.085 4.442 4.350 0.011 0.000 0.306 248 T C -0.989 173.573 174.700 -0.230 0.000 1.042 248 T CA -0.902 60.990 62.100 -0.346 0.000 1.145 248 T CB 0.704 68.990 68.868 -0.971 0.000 0.982 248 T HN 0.235 nan 8.240 nan 0.000 0.544 249 P HA 0.141 nan 4.420 nan 0.000 0.249 249 P C -0.236 177.138 177.300 0.124 0.000 1.229 249 P CA 0.156 63.295 63.100 0.066 0.000 0.788 249 P CB -0.176 31.614 31.700 0.150 0.000 1.072 250 Y N -1.794 118.535 120.300 0.049 0.000 2.730 250 Y HA 0.781 5.338 4.550 0.012 0.000 0.325 250 Y C -0.055 175.887 175.900 0.070 0.000 1.132 250 Y CA -2.418 55.717 58.100 0.058 0.000 1.206 250 Y CB 0.052 38.546 38.460 0.058 0.000 1.390 250 Y HN -0.347 nan 8.280 nan 0.000 0.555 251 M N 2.216 121.950 119.600 0.222 0.000 2.149 251 M HA 0.418 4.905 4.480 0.011 0.000 0.342 251 M C -0.792 175.660 176.300 0.253 0.000 1.068 251 M CA -0.310 55.087 55.300 0.162 0.000 0.991 251 M CB 1.171 33.910 32.600 0.232 0.000 1.596 251 M HN 0.846 nan 8.290 nan 0.000 0.439 252 T N 3.084 117.730 114.554 0.154 0.000 2.795 252 T HA 0.017 4.374 4.350 0.011 0.000 0.314 252 T C 0.579 175.581 174.700 0.504 0.000 1.069 252 T CA -0.094 62.169 62.100 0.273 0.000 1.071 252 T CB 0.265 69.258 68.868 0.209 0.000 0.988 252 T HN 0.705 nan 8.240 nan 0.000 0.543 253 Y N 1.711 122.293 120.300 0.470 0.000 2.130 253 Y HA -0.088 4.469 4.550 0.012 0.000 0.287 253 Y C 2.696 178.913 175.900 0.529 0.000 1.124 253 Y CA 2.066 60.649 58.100 0.805 0.000 1.118 253 Y CB -1.147 37.783 38.460 0.783 0.000 0.994 253 Y HN 0.743 nan 8.280 nan 0.000 0.497 254 T N -1.088 113.692 114.554 0.377 0.000 3.007 254 T HA -0.045 4.312 4.350 0.011 0.000 0.270 254 T C 2.031 176.826 174.700 0.159 0.000 1.107 254 T CA 0.953 63.163 62.100 0.182 0.000 1.118 254 T CB -0.908 68.166 68.868 0.343 0.000 0.889 254 T HN 0.509 nan 8.240 nan 0.000 0.506 255 G N 0.964 109.894 108.800 0.217 0.000 2.464 255 G HA2 0.183 4.150 3.960 0.011 0.000 0.217 255 G HA3 0.183 4.150 3.960 0.011 0.000 0.217 255 G C 1.666 176.675 174.900 0.182 0.000 1.138 255 G CA 0.550 45.754 45.100 0.172 0.000 0.793 255 G HN 0.606 nan 8.290 nan 0.000 0.539 256 A N 1.722 124.645 122.820 0.172 0.000 1.825 256 A HA 0.049 4.376 4.320 0.011 0.000 0.214 256 A C 2.414 180.050 177.584 0.085 0.000 1.206 256 A CA 1.504 53.610 52.037 0.115 0.000 0.609 256 A CB -0.653 18.359 19.000 0.020 0.000 0.851 256 A HN 0.666 nan 8.150 nan 0.000 0.445 257 I N -1.932 118.579 120.570 -0.099 0.000 2.264 257 I HA -0.188 3.989 4.170 0.011 0.000 0.248 257 I C 2.209 178.341 176.117 0.024 0.000 1.111 257 I CA 1.960 63.185 61.300 -0.125 0.000 1.382 257 I CB -0.286 37.544 38.000 -0.284 0.000 1.060 257 I HN 0.339 nan 8.210 nan 0.000 0.418 258 I N 0.111 120.732 120.570 0.084 0.000 2.567 258 I HA -0.257 3.920 4.170 0.011 0.000 0.257 258 I C 2.209 178.502 176.117 0.292 0.000 1.184 258 I CA 1.415 62.807 61.300 0.153 0.000 1.451 258 I CB -0.023 38.039 38.000 0.104 0.000 1.089 258 I HN 0.420 nan 8.210 nan 0.000 0.441 259 F N 0.224 120.281 119.950 0.178 0.000 2.374 259 F HA -0.044 4.490 4.527 0.012 0.000 0.291 259 F C 2.226 178.158 175.800 0.220 0.000 1.084 259 F CA 0.664 58.841 58.000 0.296 0.000 1.413 259 F CB -0.120 39.001 39.000 0.201 0.000 1.099 259 F HN -0.095 nan 8.300 nan 0.000 0.534 260 M N 0.428 120.182 119.600 0.258 0.000 2.202 260 M HA -0.182 4.305 4.480 0.011 0.000 0.262 260 M C 1.685 177.990 176.300 0.007 0.000 1.063 260 M CA 1.613 56.978 55.300 0.109 0.000 1.097 260 M CB -0.412 32.204 32.600 0.027 0.000 1.382 260 M HN 0.213 nan 8.290 nan 0.000 0.413 261 I N 0.161 120.715 120.570 -0.026 0.000 2.226 261 I HA -0.273 3.904 4.170 0.011 0.000 0.245 261 I C 2.105 178.153 176.117 -0.114 0.000 1.100 261 I CA 1.430 62.661 61.300 -0.115 0.000 1.374 261 I CB -1.904 35.940 38.000 -0.260 0.000 1.057 261 I HN 0.281 nan 8.210 nan 0.000 0.413 262 Y N 0.419 120.602 120.300 -0.196 0.000 2.298 262 Y HA -0.229 4.327 4.550 0.011 0.000 0.287 262 Y C 2.303 178.168 175.900 -0.058 0.000 1.164 262 Y CA 0.996 58.959 58.100 -0.228 0.000 1.229 262 Y CB -0.390 37.852 38.460 -0.363 0.000 0.977 262 Y HN 0.080 nan 8.280 nan 0.000 0.538 263 L N -2.036 119.268 121.223 0.135 0.000 2.044 263 L HA -0.132 4.215 4.340 0.011 0.000 0.205 263 L C 1.782 178.862 176.870 0.350 0.000 1.075 263 L CA 1.383 56.372 54.840 0.248 0.000 0.747 263 L CB -1.618 40.602 42.059 0.269 0.000 0.903 263 L HN 0.084 nan 8.230 nan 0.000 0.435 264 F N -1.887 118.087 119.950 0.039 0.000 2.664 264 F HA -0.143 4.391 4.527 0.012 0.000 0.297 264 F C 1.709 177.442 175.800 -0.112 0.000 1.164 264 F CA 0.446 58.393 58.000 -0.088 0.000 1.472 264 F CB -0.983 37.993 39.000 -0.040 0.000 1.108 264 F HN 0.101 nan 8.300 nan 0.000 0.596 265 Y N -3.463 116.914 120.300 0.129 0.000 2.462 265 Y HA 0.058 4.615 4.550 0.011 0.000 0.253 265 Y C 1.921 177.959 175.900 0.230 0.000 1.095 265 Y CA -0.107 58.054 58.100 0.102 0.000 1.283 265 Y CB -0.112 38.345 38.460 -0.005 0.000 1.138 265 Y HN -0.007 nan 8.280 nan 0.000 0.522 266 F N 0.009 120.080 119.950 0.201 0.000 2.164 266 F HA -0.070 4.465 4.527 0.013 0.000 0.287 266 F C 2.373 178.267 175.800 0.158 0.000 1.086 266 F CA 1.357 59.448 58.000 0.153 0.000 1.249 266 F CB -0.825 38.238 39.000 0.106 0.000 1.059 266 F HN -0.147 nan 8.300 nan 0.000 0.490 267 V N -0.346 119.672 119.914 0.173 0.000 2.594 267 V HA -0.119 4.008 4.120 0.011 0.000 0.253 267 V C 2.339 178.670 176.094 0.396 0.000 1.069 267 V CA 1.545 63.936 62.300 0.152 0.000 1.082 267 V CB -2.049 29.837 31.823 0.105 0.000 0.680 267 V HN 0.333 nan 8.190 nan 0.000 0.469 268 A N 0.390 123.481 122.820 0.452 0.000 1.865 268 A HA -0.120 4.207 4.320 0.011 0.000 0.217 268 A C 2.415 180.199 177.584 0.333 0.000 1.191 268 A CA 2.317 54.732 52.037 0.629 0.000 0.623 268 A CB -1.029 18.205 19.000 0.390 0.000 0.826 268 A HN 0.458 nan 8.150 nan 0.000 0.444 269 V N 0.198 120.225 119.914 0.189 0.000 2.626 269 V HA -0.181 3.946 4.120 0.011 0.000 0.252 269 V C 2.368 178.482 176.094 0.033 0.000 1.067 269 V CA 1.311 63.670 62.300 0.099 0.000 1.081 269 V CB -0.526 31.347 31.823 0.083 0.000 0.686 269 V HN 0.487 nan 8.190 nan 0.000 0.468 270 I N -0.074 120.469 120.570 -0.045 0.000 2.142 270 I HA -0.175 4.002 4.170 0.011 0.000 0.240 270 I C 2.583 178.727 176.117 0.045 0.000 1.078 270 I CA 1.584 62.840 61.300 -0.073 0.000 1.343 270 I CB -1.115 36.806 38.000 -0.133 0.000 1.046 270 I HN 0.420 nan 8.210 nan 0.000 0.405 271 E N 1.183 121.448 120.200 0.107 0.000 2.013 271 E HA -0.214 4.143 4.350 0.011 0.000 0.202 271 E C 2.235 178.913 176.600 0.131 0.000 1.018 271 E CA 2.839 59.285 56.400 0.077 0.000 0.834 271 E CB -0.381 29.336 29.700 0.029 0.000 0.770 271 E HN 0.322 nan 8.360 nan 0.000 0.459 272 V N -0.402 119.640 119.914 0.214 0.000 2.439 272 V HA -0.242 3.885 4.120 0.011 0.000 0.253 272 V C 2.344 178.627 176.094 0.315 0.000 1.074 272 V CA 2.495 64.945 62.300 0.249 0.000 1.076 272 V CB -1.483 30.471 31.823 0.218 0.000 0.664 272 V HN 0.139 nan 8.190 nan 0.000 0.461 273 T N -0.323 114.391 114.554 0.266 0.000 2.812 273 T HA -0.036 4.321 4.350 0.011 0.000 0.264 273 T C 1.918 176.704 174.700 0.142 0.000 1.042 273 T CA 1.654 63.915 62.100 0.268 0.000 1.140 273 T CB -0.016 68.956 68.868 0.174 0.000 0.870 273 T HN 0.346 nan 8.240 nan 0.000 0.445 274 V N 1.610 121.589 119.914 0.108 0.000 2.719 274 V HA -0.028 4.099 4.120 0.011 0.000 0.252 274 V C 2.429 178.568 176.094 0.074 0.000 1.065 274 V CA 1.151 63.503 62.300 0.086 0.000 1.086 274 V CB -0.372 31.476 31.823 0.042 0.000 0.700 274 V HN 0.485 nan 8.190 nan 0.000 0.467 275 Q N -1.013 118.833 119.800 0.077 0.000 2.615 275 Q HA -0.242 4.105 4.340 0.011 0.000 0.220 275 Q C 1.510 177.563 176.000 0.088 0.000 0.981 275 Q CA 1.716 57.553 55.803 0.058 0.000 0.939 275 Q CB -0.007 28.764 28.738 0.054 0.000 0.982 275 Q HN 0.877 nan 8.270 nan 0.000 0.550 276 H N -1.970 117.068 119.070 -0.053 0.000 2.176 276 H HA 0.021 4.582 4.556 0.007 0.000 0.228 276 H C 0.327 175.600 175.328 -0.092 0.000 0.879 276 H CA -0.026 55.944 56.048 -0.130 0.000 1.027 276 H CB -0.127 29.427 29.762 -0.346 0.000 1.356 276 H HN 0.221 nan 8.280 nan 0.000 0.425 277 Y N 0.675 120.946 120.300 -0.048 0.000 2.663 277 Y HA 0.069 4.626 4.550 0.011 0.000 0.342 277 Y C 0.614 176.461 175.900 -0.088 0.000 1.224 277 Y CA 0.626 58.679 58.100 -0.079 0.000 1.268 277 Y CB -0.049 38.391 38.460 -0.033 0.000 1.070 277 Y HN 0.345 nan 8.280 nan 0.000 0.491 278 L N -1.106 120.031 121.223 -0.144 0.000 3.699 278 L HA 0.221 4.567 4.340 0.011 0.000 0.344 278 L C 1.184 177.955 176.870 -0.164 0.000 1.196 278 L CA 0.206 54.956 54.840 -0.149 0.000 1.202 278 L CB 0.213 42.236 42.059 -0.060 0.000 1.592 278 L HN -0.090 nan 8.230 nan 0.000 0.631 279 K N -1.014 119.266 120.400 -0.199 0.000 2.373 279 K HA 0.175 4.502 4.320 0.011 0.000 0.200 279 K C 1.371 177.819 176.600 -0.253 0.000 1.054 279 K CA 0.959 57.131 56.287 -0.192 0.000 1.065 279 K CB 0.855 33.267 32.500 -0.146 0.000 0.886 279 K HN 0.256 nan 8.250 nan 0.000 0.546 280 V N -1.487 118.227 119.914 -0.333 0.000 2.795 280 V HA 0.149 4.276 4.120 0.011 0.000 0.243 280 V C 0.393 176.328 176.094 -0.266 0.000 1.069 280 V CA -0.012 62.108 62.300 -0.301 0.000 1.089 280 V CB -0.055 31.570 31.823 -0.330 0.000 0.756 280 V HN -0.014 nan 8.190 nan 0.000 0.471 281 E N 2.259 122.257 120.200 -0.337 0.000 2.406 281 E HA 0.128 4.485 4.350 0.011 0.000 0.258 281 E C 0.162 176.640 176.600 -0.203 0.000 1.043 281 E CA 0.270 56.490 56.400 -0.300 0.000 0.929 281 E CB 1.103 30.580 29.700 -0.370 0.000 0.969 281 E HN 0.371 nan 8.360 nan 0.000 0.462 282 S N 3.249 118.856 115.700 -0.156 0.000 3.988 282 S HA -0.054 4.423 4.470 0.011 0.000 0.180 282 S C 0.685 175.222 174.600 -0.105 0.000 1.242 282 S CA 0.366 58.494 58.200 -0.119 0.000 0.947 282 S CB -0.341 62.803 63.200 -0.094 0.000 1.519 282 S HN 0.379 nan 8.310 nan 0.000 0.439 283 Q N 1.153 120.884 119.800 -0.115 0.000 2.144 283 Q HA 0.225 4.572 4.340 0.011 0.000 0.305 283 Q C -2.159 173.785 176.000 -0.093 0.000 0.876 283 Q CA -1.258 54.486 55.803 -0.098 0.000 1.130 283 Q CB 0.501 29.177 28.738 -0.104 0.000 1.267 283 Q HN 0.263 nan 8.270 nan 0.000 0.433 284 P HA -0.136 nan 4.420 nan 0.000 0.229 284 P C 0.872 178.128 177.300 -0.073 0.000 1.150 284 P CA 1.168 64.220 63.100 -0.080 0.000 0.765 284 P CB 0.115 31.772 31.700 -0.071 0.000 0.783 285 A N 0.127 122.905 122.820 -0.071 0.000 1.869 285 A HA -0.290 4.036 4.320 0.011 0.000 0.218 285 A C 2.399 179.938 177.584 -0.074 0.000 1.203 285 A CA 2.256 54.253 52.037 -0.067 0.000 0.638 285 A CB -1.081 17.881 19.000 -0.062 0.000 0.831 285 A HN 0.051 nan 8.150 nan 0.000 0.450 286 R N -0.701 119.752 120.500 -0.077 0.000 2.057 286 R HA 0.117 4.463 4.340 0.011 0.000 0.229 286 R C 2.392 178.638 176.300 -0.091 0.000 1.136 286 R CA 1.620 57.671 56.100 -0.081 0.000 0.952 286 R CB -1.017 29.238 30.300 -0.075 0.000 0.848 286 R HN 0.473 nan 8.270 nan 0.000 0.430 287 A N 0.595 123.363 122.820 -0.086 0.000 1.862 287 A HA -0.248 4.079 4.320 0.011 0.000 0.217 287 A C 2.135 179.655 177.584 -0.106 0.000 1.251 287 A CA 2.449 54.435 52.037 -0.085 0.000 0.673 287 A CB -1.549 17.409 19.000 -0.070 0.000 0.843 287 A HN 0.470 nan 8.150 nan 0.000 0.458 288 A N -1.281 121.480 122.820 -0.099 0.000 2.263 288 A HA 0.201 4.528 4.320 0.011 0.000 0.205 288 A C 2.057 179.555 177.584 -0.143 0.000 1.226 288 A CA 1.563 53.529 52.037 -0.119 0.000 0.810 288 A CB -0.668 18.277 19.000 -0.093 0.000 0.784 288 A HN 0.557 nan 8.150 nan 0.000 0.486 289 S N -0.510 115.108 115.700 -0.137 0.000 2.355 289 S HA 0.013 4.490 4.470 0.011 0.000 0.216 289 S C 1.840 176.323 174.600 -0.195 0.000 1.037 289 S CA 0.846 58.957 58.200 -0.148 0.000 0.955 289 S CB -0.320 62.809 63.200 -0.118 0.000 0.877 289 S HN 0.531 nan 8.310 nan 0.000 0.488 290 I N 1.467 121.920 120.570 -0.194 0.000 2.099 290 I HA -0.224 3.953 4.170 0.011 0.000 0.239 290 I C 2.495 178.388 176.117 -0.373 0.000 1.066 290 I CA 1.729 62.877 61.300 -0.253 0.000 1.324 290 I CB -0.757 37.120 38.000 -0.206 0.000 1.037 290 I HN 0.363 nan 8.210 nan 0.000 0.401 291 T N 0.286 114.641 114.554 -0.331 0.000 2.665 291 T HA -0.248 4.108 4.350 0.011 0.000 0.268 291 T C 2.078 176.456 174.700 -0.538 0.000 1.035 291 T CA 1.147 62.998 62.100 -0.415 0.000 1.151 291 T CB -0.342 68.390 68.868 -0.227 0.000 0.862 291 T HN 0.175 nan 8.240 nan 0.000 0.438 292 R N 1.233 121.486 120.500 -0.412 0.000 2.103 292 R HA -0.018 4.329 4.340 0.011 0.000 0.242 292 R C 2.588 178.611 176.300 -0.461 0.000 1.142 292 R CA 1.845 57.692 56.100 -0.421 0.000 0.960 292 R CB -1.084 29.048 30.300 -0.280 0.000 0.858 292 R HN 0.495 nan 8.270 nan 0.000 0.439 293 A N -0.370 122.193 122.820 -0.430 0.000 1.872 293 A HA -0.075 4.252 4.320 0.011 0.000 0.214 293 A C 2.343 179.596 177.584 -0.552 0.000 1.187 293 A CA 1.628 53.425 52.037 -0.400 0.000 0.614 293 A CB -0.573 18.237 19.000 -0.317 0.000 0.826 293 A HN 0.351 nan 8.150 nan 0.000 0.442 294 S N 0.100 115.296 115.700 -0.841 0.000 2.392 294 S HA -0.228 4.249 4.470 0.011 0.000 0.232 294 S C 1.829 175.787 174.600 -1.069 0.000 1.041 294 S CA 1.618 59.017 58.200 -1.336 0.000 1.026 294 S CB -0.426 61.349 63.200 -2.375 0.000 0.845 294 S HN 0.617 nan 8.310 nan 0.000 0.465 295 R N 0.078 120.049 120.500 -0.883 0.000 2.371 295 R HA -0.004 4.343 4.340 0.011 0.000 0.226 295 R C 1.177 177.347 176.300 -0.216 0.000 1.132 295 R CA 0.707 56.498 56.100 -0.515 0.000 1.027 295 R CB -0.196 29.521 30.300 -0.972 0.000 0.848 295 R HN 0.372 nan 8.270 nan 0.000 0.479 296 I N -1.356 119.051 120.570 -0.272 0.000 3.650 296 I HA 0.094 4.271 4.170 0.011 0.000 0.261 296 I C 2.223 178.276 176.117 -0.107 0.000 1.154 296 I CA 0.621 61.837 61.300 -0.141 0.000 1.418 296 I CB -1.248 36.679 38.000 -0.121 0.000 1.539 296 I HN 0.010 nan 8.210 nan 0.000 0.449 297 A N 1.440 124.172 122.820 -0.147 0.000 1.903 297 A HA -0.258 4.068 4.320 0.011 0.000 0.219 297 A C 2.307 179.982 177.584 0.151 0.000 1.191 297 A CA 1.869 53.893 52.037 -0.022 0.000 0.638 297 A CB -1.239 17.717 19.000 -0.073 0.000 0.823 297 A HN 0.348 nan 8.150 nan 0.000 0.451 298 F N 0.010 119.814 119.950 -0.244 0.000 1.997 298 F HA -0.153 4.381 4.527 0.012 0.000 0.296 298 F C -0.034 175.675 175.800 -0.152 0.000 1.160 298 F CA 1.527 59.356 58.000 -0.285 0.000 1.176 298 F CB -1.299 37.414 39.000 -0.478 0.000 0.964 298 F HN 0.186 nan 8.300 nan 0.000 0.484 299 P HA -0.146 nan 4.420 nan 0.000 0.218 299 P C 1.639 179.121 177.300 0.303 0.000 1.148 299 P CA 1.229 64.383 63.100 0.090 0.000 0.822 299 P CB -0.055 31.617 31.700 -0.047 0.000 0.784 300 V N -0.353 119.673 119.914 0.187 0.000 2.229 300 V HA -0.207 3.920 4.120 0.011 0.000 0.243 300 V C 2.447 178.696 176.094 0.257 0.000 1.042 300 V CA 1.887 64.296 62.300 0.182 0.000 1.000 300 V CB -1.359 30.523 31.823 0.098 0.000 0.637 300 V HN -0.071 nan 8.190 nan 0.000 0.446 301 V N -0.307 119.774 119.914 0.278 0.000 2.439 301 V HA -0.317 3.810 4.120 0.011 0.000 0.253 301 V C 2.060 178.466 176.094 0.519 0.000 1.074 301 V CA 2.516 65.009 62.300 0.322 0.000 1.076 301 V CB -0.896 31.075 31.823 0.246 0.000 0.664 301 V HN 0.544 nan 8.190 nan 0.000 0.461 302 F N 0.671 120.959 119.950 0.562 0.000 2.009 302 F HA -0.158 4.376 4.527 0.013 0.000 0.293 302 F C 2.217 178.108 175.800 0.151 0.000 1.156 302 F CA 2.066 60.265 58.000 0.332 0.000 1.168 302 F CB -0.614 38.663 39.000 0.462 0.000 0.981 302 F HN 0.084 nan 8.300 nan 0.000 0.475 303 L N -0.012 121.405 121.223 0.322 0.000 2.197 303 L HA -0.220 4.127 4.340 0.011 0.000 0.215 303 L C 2.037 178.918 176.870 0.019 0.000 1.095 303 L CA 1.408 56.323 54.840 0.125 0.000 0.764 303 L CB -0.518 41.689 42.059 0.247 0.000 0.897 303 L HN 0.423 nan 8.230 nan 0.000 0.436 304 L N -0.034 121.231 121.223 0.071 0.000 2.044 304 L HA -0.014 4.333 4.340 0.011 0.000 0.205 304 L C 2.587 179.452 176.870 -0.008 0.000 1.075 304 L CA 1.824 56.689 54.840 0.042 0.000 0.747 304 L CB -0.570 41.540 42.059 0.085 0.000 0.903 304 L HN 0.281 nan 8.230 nan 0.000 0.435 305 A N -1.293 121.517 122.820 -0.017 0.000 2.168 305 A HA -0.116 4.211 4.320 0.011 0.000 0.215 305 A C 1.921 179.399 177.584 -0.177 0.000 1.152 305 A CA 1.384 53.388 52.037 -0.055 0.000 0.716 305 A CB -0.663 18.346 19.000 0.015 0.000 0.794 305 A HN 0.527 nan 8.150 nan 0.000 0.465 306 N N -0.449 118.079 118.700 -0.287 0.000 2.333 306 N HA 0.088 4.835 4.740 0.011 0.000 0.178 306 N C 1.390 176.821 175.510 -0.131 0.000 1.018 306 N CA 0.793 53.659 53.050 -0.306 0.000 0.882 306 N CB -0.186 38.028 38.487 -0.456 0.000 0.984 306 N HN 0.484 nan 8.380 nan 0.000 0.434 307 I N 0.132 120.654 120.570 -0.081 0.000 2.286 307 I HA -0.158 4.019 4.170 0.011 0.000 0.245 307 I C 1.370 177.502 176.117 0.025 0.000 1.104 307 I CA 0.505 61.794 61.300 -0.020 0.000 1.397 307 I CB -0.015 37.972 38.000 -0.021 0.000 1.072 307 I HN 0.108 nan 8.210 nan 0.000 0.417 308 I N -0.031 120.536 120.570 -0.005 0.000 2.226 308 I HA -0.255 3.922 4.170 0.011 0.000 0.245 308 I C 2.419 178.573 176.117 0.062 0.000 1.100 308 I CA 1.609 62.926 61.300 0.027 0.000 1.374 308 I CB -1.148 36.853 38.000 0.002 0.000 1.057 308 I HN 0.201 nan 8.210 nan 0.000 0.413 309 L N 0.965 122.174 121.223 -0.024 0.000 2.007 309 L HA -0.030 4.317 4.340 0.011 0.000 0.205 309 L C 2.643 179.504 176.870 -0.014 0.000 1.073 309 L CA 2.110 56.896 54.840 -0.090 0.000 0.744 309 L CB -1.041 40.913 42.059 -0.174 0.000 0.898 309 L HN 0.198 nan 8.230 nan 0.000 0.435 310 A N -0.805 122.051 122.820 0.061 0.000 1.903 310 A HA -0.348 3.979 4.320 0.011 0.000 0.219 310 A C 2.340 179.963 177.584 0.065 0.000 1.191 310 A CA 2.314 54.387 52.037 0.060 0.000 0.638 310 A CB -1.385 17.554 19.000 -0.102 0.000 0.823 310 A HN 0.547 nan 8.150 nan 0.000 0.451 311 F N -0.004 119.941 119.950 -0.007 0.000 2.126 311 F HA -0.168 4.366 4.527 0.011 0.000 0.299 311 F C 1.778 177.667 175.800 0.148 0.000 1.096 311 F CA 1.813 59.849 58.000 0.059 0.000 1.255 311 F CB -0.293 38.726 39.000 0.031 0.000 0.997 311 F HN 0.187 nan 8.300 nan 0.000 0.479 312 L N -0.661 120.655 121.223 0.155 0.000 2.187 312 L HA -0.198 4.149 4.340 0.011 0.000 0.213 312 L C 1.711 178.737 176.870 0.259 0.000 1.100 312 L CA 1.660 56.557 54.840 0.096 0.000 0.765 312 L CB -0.926 41.150 42.059 0.029 0.000 0.904 312 L HN 0.149 nan 8.230 nan 0.000 0.437 313 F N -2.408 117.654 119.950 0.188 0.000 2.298 313 F HA 0.088 4.622 4.527 0.012 0.000 0.282 313 F C 2.115 178.050 175.800 0.224 0.000 1.045 313 F CA 0.465 58.630 58.000 0.275 0.000 1.280 313 F CB -1.129 38.157 39.000 0.477 0.000 1.114 313 F HN -0.079 nan 8.300 nan 0.000 0.546 314 F N 0.466 120.433 119.950 0.028 0.000 2.118 314 F HA 0.132 4.666 4.527 0.012 0.000 0.293 314 F C 2.710 178.414 175.800 -0.160 0.000 1.102 314 F CA 1.044 58.977 58.000 -0.111 0.000 1.247 314 F CB -1.704 37.184 39.000 -0.188 0.000 1.017 314 F HN -0.020 nan 8.300 nan 0.000 0.475 315 G N -1.373 107.391 108.800 -0.060 0.000 2.498 315 G HA2 -0.163 3.804 3.960 0.011 0.000 0.219 315 G HA3 -0.163 3.804 3.960 0.011 0.000 0.219 315 G C 0.321 175.002 174.900 -0.365 0.000 1.119 315 G CA 0.417 45.345 45.100 -0.288 0.000 0.766 315 G HN 0.227 nan 8.290 nan 0.000 0.552 316 F N 0.000 119.673 119.950 -0.462 0.000 2.286 316 F HA 0.000 4.534 4.527 0.011 0.000 0.279 316 F CA 0.000 57.836 58.000 -0.273 0.000 1.383 316 F CB 0.000 38.843 39.000 -0.261 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574