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 2go1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLCVLYDD PVDGYPKTYA RDDLPKIDHY PGGQTLPTPK AIDFTPGQLL DATA SEQUENCE GSVSGELGLR KYLESNGHTL VVTSDKDGPD SVFERELVDA DVVISQPFWP DATA SEQUENCE AYLTPERIAK AKNLKLALTA GIGSDHVDLQ SAIDRNVTVA EVTYCNSISV DATA SEQUENCE AEHVVMMILS LVRNYLPSHE WARKGGWNIA DCVSHAYDLE AMHVGTVAAG DATA SEQUENCE RIGLAVLRRL APFDVHLHYT DRHRLPESVE KELNLTWHAT REDMYPVCDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYIV NTARGKLCDR DAVARALESG DATA SEQUENCE RLAGYAGDVW FPQPAPKDHP WRTMPYNGMT PHISGTTLTA QARYAAGTRE DATA SEQUENCE ILECFFEGRP IRDEYLIVQG GALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.656 177.584 0.120 0.000 1.274 1 A CA 0.000 52.135 52.037 0.163 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 K N 1.202 121.671 120.400 0.114 0.000 2.213 2 K HA 0.656 4.975 4.320 -0.002 0.000 0.270 2 K C -1.347 175.318 176.600 0.109 0.000 1.002 2 K CA -0.402 55.939 56.287 0.089 0.000 0.868 2 K CB 1.330 33.870 32.500 0.066 0.000 1.093 2 K HN 0.532 nan 8.250 nan 0.000 0.454 3 V N 5.761 125.736 119.914 0.101 0.000 2.370 3 V HA 0.282 4.400 4.120 -0.002 0.000 0.283 3 V C -0.757 175.394 176.094 0.095 0.000 1.023 3 V CA -0.984 61.383 62.300 0.111 0.000 0.857 3 V CB 1.117 33.020 31.823 0.133 0.000 0.985 3 V HN 0.650 nan 8.190 nan 0.000 0.443 4 L N 6.379 127.664 121.223 0.104 0.000 2.277 4 L HA 0.550 4.889 4.340 -0.002 0.000 0.284 4 L C -0.385 176.573 176.870 0.145 0.000 1.028 4 L CA 0.015 54.934 54.840 0.132 0.000 0.835 4 L CB 0.802 42.956 42.059 0.158 0.000 1.215 4 L HN 0.805 nan 8.230 nan 0.000 0.425 5 C N 6.086 125.453 119.300 0.111 0.000 2.251 5 C HA 0.660 5.119 4.460 -0.002 0.000 0.323 5 C C -0.097 174.928 174.990 0.059 0.000 1.241 5 C CA -0.607 58.454 59.018 0.071 0.000 1.601 5 C CB 0.095 27.863 27.740 0.047 0.000 2.251 5 C HN 0.614 nan 8.230 nan 0.000 0.488 6 V N 8.363 128.293 119.914 0.026 0.000 2.406 6 V HA 0.460 4.579 4.120 -0.002 0.000 0.272 6 V C 0.192 176.300 176.094 0.023 0.000 1.043 6 V CA 0.031 62.343 62.300 0.021 0.000 0.915 6 V CB 0.994 32.754 31.823 -0.105 0.000 0.988 6 V HN 0.767 nan 8.190 nan 0.000 0.466 7 L N 4.443 125.673 121.223 0.012 0.000 2.327 7 L HA 0.630 4.969 4.340 -0.002 0.000 0.258 7 L C -0.685 176.015 176.870 -0.284 0.000 1.024 7 L CA -1.094 53.654 54.840 -0.154 0.000 0.825 7 L CB 2.140 44.048 42.059 -0.252 0.000 1.386 7 L HN 0.680 nan 8.230 nan 0.000 0.417 8 Y N -1.845 118.252 120.300 -0.338 0.000 2.334 8 Y HA 0.392 4.940 4.550 -0.002 0.000 0.325 8 Y C 0.093 175.668 175.900 -0.542 0.000 1.308 8 Y CA -1.332 56.246 58.100 -0.870 0.000 1.389 8 Y CB -0.087 37.969 38.460 -0.674 0.000 1.328 8 Y HN 0.358 nan 8.280 nan 0.000 0.532 9 D N 1.178 121.355 120.400 -0.372 0.000 2.368 9 D HA -0.001 4.638 4.640 -0.002 0.000 0.240 9 D C -0.323 175.971 176.300 -0.009 0.000 1.169 9 D CA 0.081 53.975 54.000 -0.176 0.000 0.906 9 D CB 0.524 41.208 40.800 -0.194 0.000 1.187 9 D HN 0.560 nan 8.370 nan 0.000 0.435 10 D N 0.829 121.243 120.400 0.022 0.000 2.346 10 D HA 0.074 4.712 4.640 -0.002 0.000 0.236 10 D C -2.024 174.309 176.300 0.054 0.000 1.259 10 D CA -0.505 53.562 54.000 0.111 0.000 0.898 10 D CB -0.355 40.530 40.800 0.142 0.000 1.178 10 D HN 0.069 nan 8.370 nan 0.000 0.457 11 P HA -0.053 nan 4.420 nan 0.000 0.267 11 P C 1.209 178.503 177.300 -0.010 0.000 1.200 11 P CA -0.232 62.864 63.100 -0.006 0.000 0.772 11 P CB 0.505 32.186 31.700 -0.031 0.000 0.855 12 V N -0.409 119.490 119.914 -0.025 0.000 2.688 12 V HA -0.188 3.931 4.120 -0.002 0.000 0.256 12 V C 0.965 177.050 176.094 -0.016 0.000 1.084 12 V CA 2.130 64.417 62.300 -0.021 0.000 1.103 12 V CB -1.353 30.455 31.823 -0.025 0.000 0.688 12 V HN 0.548 nan 8.190 nan 0.000 0.480 13 D N 0.152 120.539 120.400 -0.021 0.000 2.491 13 D HA 0.447 5.086 4.640 -0.002 0.000 0.228 13 D C 0.842 177.132 176.300 -0.017 0.000 1.183 13 D CA 0.366 54.354 54.000 -0.021 0.000 0.827 13 D CB -0.086 40.696 40.800 -0.029 0.000 0.989 13 D HN 1.072 nan 8.370 nan 0.000 0.494 14 G N -0.097 108.703 108.800 0.001 0.000 2.663 14 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.686 14 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.686 14 G C -1.121 173.805 174.900 0.044 0.000 1.246 14 G CA -0.978 44.140 45.100 0.029 0.000 0.795 14 G HN 0.232 nan 8.290 nan 0.000 0.627 15 Y N 3.164 123.443 120.300 -0.035 0.000 2.544 15 Y HA 0.446 4.994 4.550 -0.002 0.000 0.330 15 Y C -0.968 174.890 175.900 -0.069 0.000 1.136 15 Y CA -0.860 57.221 58.100 -0.032 0.000 1.417 15 Y CB 0.563 39.015 38.460 -0.013 0.000 1.229 15 Y HN 0.551 nan 8.280 nan 0.000 0.532 16 P HA 0.033 nan 4.420 nan 0.000 0.268 16 P C -0.370 176.603 177.300 -0.545 0.000 1.205 16 P CA -0.004 62.732 63.100 -0.606 0.000 0.771 16 P CB 1.095 32.285 31.700 -0.851 0.000 0.858 17 K N 0.208 120.393 120.400 -0.358 0.000 2.313 17 K HA 0.089 4.408 4.320 -0.002 0.000 0.197 17 K C 1.085 177.540 176.600 -0.242 0.000 1.061 17 K CA 0.914 57.084 56.287 -0.195 0.000 0.980 17 K CB 0.140 32.587 32.500 -0.089 0.000 0.888 17 K HN 0.654 nan 8.250 nan 0.000 0.502 18 T N -1.859 112.479 114.554 -0.359 0.000 2.942 18 T HA 0.609 4.958 4.350 -0.002 0.000 0.289 18 T C -0.698 173.655 174.700 -0.578 0.000 1.044 18 T CA -0.711 61.209 62.100 -0.301 0.000 1.023 18 T CB 1.405 70.193 68.868 -0.133 0.000 1.123 18 T HN -0.092 nan 8.240 nan 0.000 0.512 19 Y N -1.093 119.177 120.300 -0.050 0.000 2.605 19 Y HA 0.672 5.220 4.550 -0.002 0.000 0.343 19 Y C 1.369 177.248 175.900 -0.034 0.000 1.036 19 Y CA -0.985 57.084 58.100 -0.052 0.000 1.065 19 Y CB 1.712 40.143 38.460 -0.048 0.000 1.288 19 Y HN 0.835 nan 8.280 nan 0.000 0.481 20 A N 1.250 124.151 122.820 0.134 0.000 2.015 20 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 20 A C 0.684 178.305 177.584 0.061 0.000 1.163 20 A CA 1.177 53.253 52.037 0.065 0.000 0.646 20 A CB -0.416 18.613 19.000 0.049 0.000 0.806 20 A HN 0.681 nan 8.150 nan 0.000 0.448 21 R N -2.403 118.145 120.500 0.080 0.000 2.799 21 R HA 0.505 4.843 4.340 -0.002 0.000 0.270 21 R C -1.272 175.058 176.300 0.050 0.000 1.010 21 R CA -0.530 55.599 56.100 0.048 0.000 0.916 21 R CB 0.583 30.899 30.300 0.026 0.000 1.228 21 R HN -0.098 nan 8.270 nan 0.000 0.469 22 D N -0.191 120.227 120.400 0.029 0.000 2.327 22 D HA 0.062 4.700 4.640 -0.002 0.000 0.205 22 D C -0.453 175.848 176.300 0.001 0.000 0.989 22 D CA 1.120 55.135 54.000 0.023 0.000 0.873 22 D CB 0.250 41.062 40.800 0.020 0.000 0.955 22 D HN 0.626 nan 8.370 nan 0.000 0.515 23 D N -1.129 119.266 120.400 -0.008 0.000 2.768 23 D HA 0.329 4.968 4.640 -0.002 0.000 0.327 23 D C -0.949 175.337 176.300 -0.024 0.000 1.302 23 D CA -0.698 53.290 54.000 -0.020 0.000 0.897 23 D CB 0.961 41.752 40.800 -0.015 0.000 1.420 23 D HN -0.183 nan 8.370 nan 0.000 0.494 24 L N -0.603 120.605 121.223 -0.025 0.000 2.333 24 L HA 0.621 4.960 4.340 -0.002 0.000 0.269 24 L C -2.164 174.693 176.870 -0.022 0.000 1.010 24 L CA -1.992 52.833 54.840 -0.024 0.000 0.818 24 L CB 1.740 43.783 42.059 -0.025 0.000 1.306 24 L HN 0.291 nan 8.230 nan 0.000 0.430 25 P HA 0.029 nan 4.420 nan 0.000 0.265 25 P C -1.350 175.928 177.300 -0.036 0.000 1.187 25 P CA -0.179 62.906 63.100 -0.026 0.000 0.766 25 P CB 0.289 31.975 31.700 -0.024 0.000 0.820 26 K N 3.092 123.468 120.400 -0.041 0.000 2.297 26 K HA 0.502 4.821 4.320 -0.002 0.000 0.286 26 K C -0.114 176.440 176.600 -0.076 0.000 1.053 26 K CA 0.280 56.536 56.287 -0.052 0.000 0.940 26 K CB 0.231 32.705 32.500 -0.044 0.000 1.019 26 K HN 0.334 nan 8.250 nan 0.000 0.475 27 I N 1.423 121.931 120.570 -0.103 0.000 2.619 27 I HA 0.158 4.326 4.170 -0.002 0.000 0.292 27 I C 0.021 176.030 176.117 -0.181 0.000 1.100 27 I CA -0.587 60.614 61.300 -0.165 0.000 1.043 27 I CB 2.415 40.300 38.000 -0.191 0.000 1.239 27 I HN 0.571 nan 8.210 nan 0.000 0.420 28 D N 1.707 121.988 120.400 -0.198 0.000 2.379 28 D HA 0.064 4.703 4.640 -0.002 0.000 0.218 28 D C -0.085 176.133 176.300 -0.136 0.000 1.006 28 D CA 1.060 54.993 54.000 -0.112 0.000 0.893 28 D CB 0.482 41.294 40.800 0.020 0.000 1.019 28 D HN 0.703 nan 8.370 nan 0.000 0.503 29 H N -3.444 115.471 119.070 -0.257 0.000 2.949 29 H HA 0.504 5.058 4.556 -0.002 0.000 0.356 29 H C -1.332 173.743 175.328 -0.421 0.000 1.212 29 H CA -1.040 54.814 56.048 -0.323 0.000 1.136 29 H CB 0.255 29.925 29.762 -0.153 0.000 1.869 29 H HN -0.245 nan 8.280 nan 0.000 0.556 30 Y N -0.172 120.030 120.300 -0.162 0.000 2.354 30 Y HA 0.356 4.904 4.550 -0.003 0.000 0.322 30 Y C -2.137 173.640 175.900 -0.206 0.000 1.253 30 Y CA -2.789 55.037 58.100 -0.457 0.000 1.272 30 Y CB 0.581 38.327 38.460 -1.190 0.000 1.255 30 Y HN 0.551 nan 8.280 nan 0.000 0.500 31 P HA 0.095 nan 4.420 nan 0.000 0.265 31 P C 0.644 178.065 177.300 0.203 0.000 1.193 31 P CA 1.814 65.003 63.100 0.148 0.000 0.765 31 P CB 0.462 32.275 31.700 0.188 0.000 0.823 32 G N 2.508 111.414 108.800 0.177 0.000 2.258 32 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.233 32 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.233 32 G C 0.863 175.828 174.900 0.109 0.000 1.006 32 G CA 0.244 45.437 45.100 0.154 0.000 0.620 32 G HN 1.074 nan 8.290 nan 0.000 0.511 33 G N -0.566 108.310 108.800 0.126 0.000 2.176 33 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.232 33 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.232 33 G C 0.233 175.167 174.900 0.056 0.000 0.986 33 G CA 1.283 46.391 45.100 0.013 0.000 0.643 33 G HN 1.561 nan 8.290 nan 0.000 0.522 34 Q N 1.959 121.843 119.800 0.141 0.000 2.263 34 Q HA 0.363 4.701 4.340 -0.002 0.000 0.289 34 Q C 1.086 177.189 176.000 0.172 0.000 1.061 34 Q CA 0.847 56.762 55.803 0.187 0.000 0.927 34 Q CB 0.228 29.153 28.738 0.312 0.000 1.154 34 Q HN 0.627 nan 8.270 nan 0.000 0.378 35 T N 1.590 116.207 114.554 0.104 0.000 2.918 35 T HA 0.259 4.608 4.350 -0.002 0.000 0.302 35 T C 0.352 175.066 174.700 0.024 0.000 1.045 35 T CA -0.951 61.169 62.100 0.034 0.000 1.114 35 T CB 0.611 69.493 68.868 0.024 0.000 0.965 35 T HN 0.439 nan 8.240 nan 0.000 0.540 36 L N 3.425 124.539 121.223 -0.183 0.000 2.492 36 L HA 0.262 4.601 4.340 -0.002 0.000 0.280 36 L C -1.797 175.129 176.870 0.094 0.000 1.240 36 L CA -1.145 53.602 54.840 -0.155 0.000 0.831 36 L CB -0.784 41.120 42.059 -0.258 0.000 1.100 36 L HN 0.589 nan 8.230 nan 0.000 0.505 37 P HA 0.031 nan 4.420 nan 0.000 0.266 37 P C -0.691 176.686 177.300 0.128 0.000 1.193 37 P CA 0.195 63.430 63.100 0.226 0.000 0.770 37 P CB 0.287 32.109 31.700 0.203 0.000 0.836 38 T N -0.441 114.193 114.554 0.134 0.000 3.514 38 T HA 0.363 4.711 4.350 -0.002 0.000 0.259 38 T C -2.375 172.358 174.700 0.055 0.000 1.466 38 T CA -1.883 60.260 62.100 0.072 0.000 1.562 38 T CB -0.278 68.628 68.868 0.063 0.000 0.924 38 T HN 0.191 nan 8.240 nan 0.000 0.678 39 P HA 0.349 nan 4.420 nan 0.000 0.276 39 P C 0.532 177.817 177.300 -0.025 0.000 1.261 39 P CA -0.573 62.523 63.100 -0.006 0.000 0.800 39 P CB 1.551 33.226 31.700 -0.042 0.000 1.066 40 K N -0.312 120.065 120.400 -0.037 0.000 2.211 40 K HA 0.181 4.499 4.320 -0.002 0.000 0.203 40 K C 0.922 177.500 176.600 -0.037 0.000 1.050 40 K CA 1.023 57.298 56.287 -0.020 0.000 0.945 40 K CB -0.025 32.477 32.500 0.002 0.000 0.732 40 K HN 0.578 nan 8.250 nan 0.000 0.451 41 A N 0.715 123.494 122.820 -0.069 0.000 2.564 41 A HA 0.620 4.938 4.320 -0.002 0.000 0.291 41 A C -1.595 175.905 177.584 -0.140 0.000 1.102 41 A CA -1.002 50.982 52.037 -0.088 0.000 0.660 41 A CB 0.944 19.913 19.000 -0.052 0.000 1.283 41 A HN 0.190 nan 8.150 nan 0.000 0.430 42 I N -2.578 117.865 120.570 -0.211 0.000 2.828 42 I HA 0.673 4.841 4.170 -0.002 0.000 0.302 42 I C -1.278 174.658 176.117 -0.301 0.000 1.101 42 I CA -0.726 60.364 61.300 -0.349 0.000 1.031 42 I CB 2.561 40.066 38.000 -0.824 0.000 1.231 42 I HN 0.348 nan 8.210 nan 0.000 0.427 43 D N 4.363 124.667 120.400 -0.160 0.000 2.559 43 D HA 0.273 4.912 4.640 -0.002 0.000 0.234 43 D C -0.715 175.634 176.300 0.081 0.000 1.226 43 D CA 0.373 54.364 54.000 -0.014 0.000 0.830 43 D CB 0.291 41.151 40.800 0.100 0.000 1.028 43 D HN 0.465 nan 8.370 nan 0.000 0.492 44 F N -1.682 118.272 119.950 0.007 0.000 2.640 44 F HA 0.576 5.102 4.527 -0.003 0.000 0.324 44 F C -0.017 175.770 175.800 -0.021 0.000 1.077 44 F CA -1.218 56.781 58.000 -0.002 0.000 0.965 44 F CB 0.602 39.596 39.000 -0.010 0.000 1.351 44 F HN -0.437 nan 8.300 nan 0.000 0.487 45 T N 2.665 117.330 114.554 0.185 0.000 2.728 45 T HA 0.361 4.709 4.350 -0.002 0.000 0.296 45 T C -2.636 172.183 174.700 0.199 0.000 0.940 45 T CA -1.081 61.071 62.100 0.087 0.000 1.013 45 T CB 0.711 69.602 68.868 0.038 0.000 0.912 45 T HN 0.288 nan 8.240 nan 0.000 0.484 46 P HA 0.199 nan 4.420 nan 0.000 0.264 46 P C 1.056 178.346 177.300 -0.016 0.000 1.183 46 P CA 0.993 64.201 63.100 0.180 0.000 0.763 46 P CB 0.366 32.122 31.700 0.093 0.000 0.807 47 G N 1.405 110.137 108.800 -0.114 0.000 2.218 47 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.216 47 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.216 47 G C 0.101 174.660 174.900 -0.568 0.000 0.994 47 G CA -0.459 44.488 45.100 -0.254 0.000 0.637 47 G HN 0.545 nan 8.290 nan 0.000 0.505 48 Q N -0.218 119.274 119.800 -0.514 0.000 2.306 48 Q HA 0.570 4.908 4.340 -0.002 0.000 0.241 48 Q C 0.027 175.832 176.000 -0.326 0.000 0.948 48 Q CA -0.750 54.652 55.803 -0.669 0.000 0.886 48 Q CB 1.676 30.282 28.738 -0.220 0.000 1.227 48 Q HN 0.330 nan 8.270 nan 0.000 0.457 49 L N 3.092 124.270 121.223 -0.075 0.000 2.485 49 L HA 0.048 4.386 4.340 -0.002 0.000 0.279 49 L C -0.281 176.664 176.870 0.125 0.000 1.124 49 L CA 0.978 55.863 54.840 0.075 0.000 0.888 49 L CB -0.094 42.042 42.059 0.128 0.000 1.217 49 L HN 0.686 nan 8.230 nan 0.000 0.464 50 L N 4.215 125.397 121.223 -0.069 0.000 2.575 50 L HA 0.321 4.659 4.340 -0.002 0.000 0.228 50 L C 1.848 178.622 176.870 -0.159 0.000 1.075 50 L CA 0.586 55.331 54.840 -0.158 0.000 0.867 50 L CB -0.037 41.776 42.059 -0.409 0.000 1.097 50 L HN 0.772 nan 8.230 nan 0.000 0.485 51 G N -0.243 108.446 108.800 -0.185 0.000 3.042 51 G HA2 0.017 3.976 3.960 -0.002 0.000 0.212 51 G HA3 0.017 3.976 3.960 -0.002 0.000 0.212 51 G C 0.614 174.911 174.900 -1.006 0.000 1.166 51 G CA 0.389 45.242 45.100 -0.412 0.000 0.767 51 G HN 0.324 nan 8.290 nan 0.000 0.546 52 S N -1.005 114.391 115.700 -0.506 0.000 2.713 52 S HA 0.410 4.878 4.470 -0.002 0.000 0.283 52 S C 1.379 175.846 174.600 -0.222 0.000 1.161 52 S CA -0.360 57.626 58.200 -0.357 0.000 0.999 52 S CB 1.869 65.121 63.200 0.088 0.000 1.039 52 S HN -0.106 nan 8.310 nan 0.000 0.548 53 V N 1.832 121.639 119.914 -0.179 0.000 2.278 53 V HA -0.197 3.922 4.120 -0.002 0.000 0.251 53 V C 2.641 178.621 176.094 -0.190 0.000 1.062 53 V CA 2.642 64.852 62.300 -0.150 0.000 1.038 53 V CB -1.219 30.541 31.823 -0.106 0.000 0.646 53 V HN 0.965 nan 8.190 nan 0.000 0.447 54 S N -0.227 115.300 115.700 -0.288 0.000 2.522 54 S HA 0.018 4.487 4.470 -0.002 0.000 0.227 54 S C 1.872 176.098 174.600 -0.624 0.000 0.986 54 S CA 0.827 58.691 58.200 -0.561 0.000 0.929 54 S CB 0.046 62.655 63.200 -0.985 0.000 0.769 54 S HN 0.720 nan 8.310 nan 0.000 0.529 55 G N 0.794 109.382 108.800 -0.353 0.000 2.426 55 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.214 55 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.214 55 G C 0.259 175.092 174.900 -0.111 0.000 1.156 55 G CA 0.193 45.210 45.100 -0.138 0.000 0.802 55 G HN 0.533 nan 8.290 nan 0.000 0.534 56 E N -0.920 119.210 120.200 -0.117 0.000 2.883 56 E HA -0.225 4.123 4.350 -0.002 0.000 0.271 56 E C 0.698 177.281 176.600 -0.030 0.000 1.049 56 E CA 0.379 56.741 56.400 -0.063 0.000 0.817 56 E CB -1.733 27.944 29.700 -0.037 0.000 1.407 56 E HN 0.474 nan 8.360 nan 0.000 0.434 57 L N -2.699 118.481 121.223 -0.073 0.000 4.312 57 L HA -0.356 3.983 4.340 -0.002 0.000 0.427 57 L C 1.167 178.005 176.870 -0.054 0.000 1.149 57 L CA 0.937 55.724 54.840 -0.088 0.000 0.978 57 L CB -2.136 39.921 42.059 -0.003 0.000 1.963 57 L HN 0.634 nan 8.230 nan 0.000 0.970 58 G N -0.681 108.118 108.800 -0.001 0.000 2.225 58 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.267 58 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.267 58 G C 0.629 175.668 174.900 0.231 0.000 1.024 58 G CA 0.497 45.703 45.100 0.177 0.000 0.784 58 G HN 0.457 nan 8.290 nan 0.000 0.507 59 L N -1.341 119.987 121.223 0.174 0.000 2.477 59 L HA 0.227 4.566 4.340 -0.002 0.000 0.220 59 L C 2.769 179.774 176.870 0.226 0.000 1.106 59 L CA 0.726 55.710 54.840 0.240 0.000 0.851 59 L CB -0.202 41.981 42.059 0.206 0.000 0.994 59 L HN 0.347 nan 8.230 nan 0.000 0.462 60 R N 0.950 121.535 120.500 0.143 0.000 2.070 60 R HA -0.161 4.178 4.340 -0.002 0.000 0.233 60 R C 2.240 178.596 176.300 0.093 0.000 1.137 60 R CA 1.522 57.679 56.100 0.095 0.000 0.945 60 R CB 0.053 30.386 30.300 0.055 0.000 0.845 60 R HN 0.163 nan 8.270 nan 0.000 0.430 61 K N -0.631 119.837 120.400 0.113 0.000 2.063 61 K HA -0.229 4.089 4.320 -0.002 0.000 0.208 61 K C 2.081 178.758 176.600 0.128 0.000 1.048 61 K CA 1.761 58.108 56.287 0.100 0.000 0.928 61 K CB -0.403 32.160 32.500 0.105 0.000 0.713 61 K HN 0.241 nan 8.250 nan 0.000 0.442 62 Y N 1.768 122.121 120.300 0.088 0.000 2.097 62 Y HA -0.224 4.325 4.550 -0.002 0.000 0.282 62 Y C 1.769 177.750 175.900 0.135 0.000 1.152 62 Y CA 1.458 59.622 58.100 0.108 0.000 1.136 62 Y CB -0.563 37.974 38.460 0.128 0.000 0.975 62 Y HN -0.076 nan 8.280 nan 0.000 0.498 63 L N 0.136 121.181 121.223 -0.296 0.000 2.056 63 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 63 L C 2.494 179.275 176.870 -0.148 0.000 1.078 63 L CA 1.859 56.500 54.840 -0.332 0.000 0.749 63 L CB -0.563 41.456 42.059 -0.067 0.000 0.901 63 L HN 0.281 nan 8.230 nan 0.000 0.433 64 E N -0.233 119.919 120.200 -0.079 0.000 2.107 64 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 64 E C 2.261 178.801 176.600 -0.100 0.000 0.982 64 E CA 1.402 57.758 56.400 -0.073 0.000 0.809 64 E CB -0.089 29.594 29.700 -0.028 0.000 0.756 64 E HN 0.488 nan 8.360 nan 0.000 0.459 65 S N 0.892 116.549 115.700 -0.073 0.000 2.469 65 S HA -0.077 4.392 4.470 -0.002 0.000 0.238 65 S C 1.434 175.971 174.600 -0.106 0.000 0.998 65 S CA 0.762 58.928 58.200 -0.057 0.000 0.957 65 S CB -0.072 63.130 63.200 0.002 0.000 0.764 65 S HN 0.142 nan 8.310 nan 0.000 0.514 66 N N 0.688 119.271 118.700 -0.194 0.000 2.230 66 N HA 0.205 4.944 4.740 -0.002 0.000 0.202 66 N C 1.043 176.235 175.510 -0.529 0.000 1.119 66 N CA 0.687 53.570 53.050 -0.279 0.000 0.851 66 N CB 0.832 39.172 38.487 -0.245 0.000 0.990 66 N HN 0.672 nan 8.380 nan 0.000 0.497 67 G N 0.813 109.359 108.800 -0.423 0.000 2.157 67 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.239 67 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.239 67 G C -0.011 174.598 174.900 -0.485 0.000 0.982 67 G CA -0.151 44.700 45.100 -0.415 0.000 0.650 67 G HN 0.411 nan 8.290 nan 0.000 0.527 68 H N 0.255 119.186 119.070 -0.232 0.000 2.509 68 H HA 0.578 5.133 4.556 -0.002 0.000 0.359 68 H C 0.066 175.316 175.328 -0.131 0.000 1.253 68 H CA 0.532 56.440 56.048 -0.234 0.000 1.373 68 H CB 0.984 30.528 29.762 -0.363 0.000 1.555 68 H HN 0.097 nan 8.280 nan 0.000 0.586 69 T N 2.262 116.849 114.554 0.054 0.000 2.795 69 T HA 0.312 4.661 4.350 -0.002 0.000 0.282 69 T C -0.211 174.520 174.700 0.052 0.000 0.980 69 T CA -0.585 61.536 62.100 0.035 0.000 1.012 69 T CB 0.577 69.462 68.868 0.028 0.000 0.936 69 T HN 0.177 nan 8.240 nan 0.000 0.457 70 L N 5.262 126.511 121.223 0.043 0.000 2.349 70 L HA 0.674 5.012 4.340 -0.002 0.000 0.278 70 L C -1.116 175.781 176.870 0.045 0.000 0.996 70 L CA -0.533 54.339 54.840 0.053 0.000 0.825 70 L CB 1.370 43.463 42.059 0.056 0.000 1.243 70 L HN 0.404 nan 8.230 nan 0.000 0.412 71 V N 6.036 125.982 119.914 0.054 0.000 2.370 71 V HA 0.524 4.643 4.120 -0.002 0.000 0.283 71 V C -0.271 175.859 176.094 0.061 0.000 1.023 71 V CA -0.610 61.722 62.300 0.053 0.000 0.857 71 V CB 1.660 33.519 31.823 0.060 0.000 0.985 71 V HN 0.533 nan 8.190 nan 0.000 0.443 72 V N 4.311 124.251 119.914 0.042 0.000 2.459 72 V HA 0.753 4.872 4.120 -0.002 0.000 0.295 72 V C 0.109 176.228 176.094 0.042 0.000 1.029 72 V CA -0.116 62.205 62.300 0.034 0.000 0.874 72 V CB 1.933 33.754 31.823 -0.003 0.000 0.985 72 V HN 0.963 nan 8.190 nan 0.000 0.438 73 T N 1.572 116.165 114.554 0.065 0.000 2.868 73 T HA 0.348 4.697 4.350 -0.002 0.000 0.306 73 T C 0.664 175.425 174.700 0.101 0.000 1.224 73 T CA 0.242 62.390 62.100 0.081 0.000 1.012 73 T CB 1.992 70.934 68.868 0.124 0.000 1.221 73 T HN 0.766 nan 8.240 nan 0.000 0.499 74 S N 1.172 116.938 115.700 0.109 0.000 2.535 74 S HA 0.181 4.649 4.470 -0.002 0.000 0.214 74 S C 0.385 175.224 174.600 0.397 0.000 0.980 74 S CA -0.036 58.293 58.200 0.216 0.000 0.907 74 S CB -0.082 63.117 63.200 -0.002 0.000 0.790 74 S HN 0.694 nan 8.310 nan 0.000 0.510 75 D N 2.904 123.452 120.400 0.248 0.000 2.402 75 D HA 0.209 4.848 4.640 -0.002 0.000 0.235 75 D C 0.798 177.236 176.300 0.229 0.000 1.226 75 D CA -0.047 54.089 54.000 0.227 0.000 0.918 75 D CB 0.498 41.394 40.800 0.160 0.000 1.043 75 D HN 0.609 nan 8.370 nan 0.000 0.506 76 K N 1.220 121.731 120.400 0.184 0.000 2.481 76 K HA 0.208 4.527 4.320 -0.002 0.000 0.210 76 K C -0.475 176.199 176.600 0.124 0.000 1.161 76 K CA -0.461 55.889 56.287 0.105 0.000 1.023 76 K CB 0.707 33.096 32.500 -0.186 0.000 0.971 76 K HN 0.056 nan 8.250 nan 0.000 0.577 77 D N 1.898 122.351 120.400 0.089 0.000 2.193 77 D HA 0.380 5.019 4.640 -0.002 0.000 0.244 77 D C 0.524 176.873 176.300 0.081 0.000 1.064 77 D CA 0.698 54.734 54.000 0.060 0.000 0.845 77 D CB 1.579 42.376 40.800 -0.005 0.000 1.148 77 D HN 0.383 nan 8.370 nan 0.000 0.464 78 G N 3.371 112.217 108.800 0.077 0.000 2.855 78 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.352 78 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.352 78 G C -2.054 172.886 174.900 0.067 0.000 1.415 78 G CA -0.787 44.347 45.100 0.056 0.000 0.871 78 G HN 0.373 nan 8.290 nan 0.000 0.543 79 P HA 0.138 nan 4.420 nan 0.000 0.233 79 P C 0.735 178.051 177.300 0.026 0.000 1.167 79 P CA 1.402 64.520 63.100 0.029 0.000 0.770 79 P CB 0.179 31.888 31.700 0.015 0.000 0.837 80 D N -0.962 119.458 120.400 0.035 0.000 2.360 80 D HA 0.015 4.654 4.640 -0.002 0.000 0.210 80 D C 0.722 177.050 176.300 0.048 0.000 1.047 80 D CA 0.337 54.356 54.000 0.032 0.000 0.854 80 D CB -0.047 40.769 40.800 0.028 0.000 0.936 80 D HN 0.209 nan 8.370 nan 0.000 0.514 81 S N 0.086 115.831 115.700 0.075 0.000 2.569 81 S HA 0.035 4.504 4.470 -0.002 0.000 0.274 81 S C 1.755 176.417 174.600 0.104 0.000 1.353 81 S CA -0.678 57.588 58.200 0.110 0.000 1.023 81 S CB 1.585 64.889 63.200 0.174 0.000 0.876 81 S HN -0.100 nan 8.310 nan 0.000 0.540 82 V N 1.499 121.486 119.914 0.122 0.000 2.332 82 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 82 V C 1.903 178.076 176.094 0.132 0.000 1.055 82 V CA 2.320 64.684 62.300 0.108 0.000 1.038 82 V CB -1.374 30.516 31.823 0.111 0.000 0.651 82 V HN 0.886 nan 8.190 nan 0.000 0.450 83 F N 1.588 121.568 119.950 0.051 0.000 2.069 83 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 83 F C 2.481 178.304 175.800 0.039 0.000 1.113 83 F CA 2.472 60.501 58.000 0.048 0.000 1.214 83 F CB -0.436 38.596 39.000 0.054 0.000 0.978 83 F HN 0.251 nan 8.300 nan 0.000 0.474 84 E N -0.272 119.819 120.200 -0.182 0.000 2.150 84 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 84 E C 2.317 178.794 176.600 -0.204 0.000 0.985 84 E CA 0.929 57.143 56.400 -0.311 0.000 0.814 84 E CB -0.084 29.567 29.700 -0.081 0.000 0.752 84 E HN 0.421 nan 8.360 nan 0.000 0.466 85 R N 0.189 120.629 120.500 -0.099 0.000 2.075 85 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 85 R C 2.070 178.322 176.300 -0.081 0.000 1.126 85 R CA 1.402 57.463 56.100 -0.065 0.000 0.963 85 R CB -0.014 30.275 30.300 -0.018 0.000 0.858 85 R HN 0.157 nan 8.270 nan 0.000 0.435 86 E N 0.579 120.725 120.200 -0.090 0.000 2.285 86 E HA -0.106 4.242 4.350 -0.002 0.000 0.194 86 E C 1.860 178.391 176.600 -0.115 0.000 0.997 86 E CA 0.388 56.748 56.400 -0.066 0.000 0.845 86 E CB -0.034 29.661 29.700 -0.009 0.000 0.782 86 E HN 0.147 nan 8.360 nan 0.000 0.491 87 L N 1.592 122.664 121.223 -0.252 0.000 2.131 87 L HA -0.154 4.184 4.340 -0.002 0.000 0.210 87 L C 2.405 179.187 176.870 -0.146 0.000 1.092 87 L CA 1.263 55.925 54.840 -0.296 0.000 0.759 87 L CB -0.674 41.038 42.059 -0.579 0.000 0.903 87 L HN 0.053 nan 8.230 nan 0.000 0.435 88 V N -1.560 118.285 119.914 -0.116 0.000 2.469 88 V HA -0.183 3.936 4.120 -0.002 0.000 0.251 88 V C 1.516 177.589 176.094 -0.035 0.000 1.064 88 V CA 2.046 64.306 62.300 -0.067 0.000 1.066 88 V CB -1.108 30.683 31.823 -0.052 0.000 0.667 88 V HN 0.717 nan 8.190 nan 0.000 0.461 89 D N 0.014 120.398 120.400 -0.026 0.000 2.513 89 D HA 0.351 4.990 4.640 -0.002 0.000 0.222 89 D C 0.706 177.016 176.300 0.017 0.000 1.210 89 D CA 0.329 54.329 54.000 -0.000 0.000 0.825 89 D CB -0.014 40.788 40.800 0.004 0.000 1.037 89 D HN 0.701 nan 8.370 nan 0.000 0.506 90 A N 0.908 123.733 122.820 0.008 0.000 2.492 90 A HA 0.136 4.455 4.320 -0.002 0.000 0.254 90 A C 0.961 178.578 177.584 0.055 0.000 1.091 90 A CA -0.096 51.962 52.037 0.035 0.000 0.768 90 A CB 0.368 19.383 19.000 0.026 0.000 1.028 90 A HN 0.068 nan 8.150 nan 0.000 0.498 91 D N 1.109 121.565 120.400 0.093 0.000 2.162 91 D HA 0.003 4.642 4.640 -0.002 0.000 0.203 91 D C 0.130 176.471 176.300 0.069 0.000 0.967 91 D CA 1.442 55.518 54.000 0.126 0.000 0.840 91 D CB 0.151 41.087 40.800 0.227 0.000 0.972 91 D HN 0.292 nan 8.370 nan 0.000 0.482 92 V N 1.573 121.520 119.914 0.056 0.000 2.588 92 V HA 0.294 4.413 4.120 -0.002 0.000 0.304 92 V C -0.078 176.030 176.094 0.022 0.000 1.042 92 V CA -0.786 61.492 62.300 -0.037 0.000 0.877 92 V CB 2.692 34.475 31.823 -0.066 0.000 0.996 92 V HN -0.244 nan 8.190 nan 0.000 0.425 93 V N 6.011 125.934 119.914 0.015 0.000 2.459 93 V HA 0.590 4.708 4.120 -0.002 0.000 0.295 93 V C -0.408 175.709 176.094 0.038 0.000 1.029 93 V CA -0.408 61.946 62.300 0.090 0.000 0.874 93 V CB 1.853 33.786 31.823 0.182 0.000 0.985 93 V HN 0.719 nan 8.190 nan 0.000 0.438 94 I N 4.403 125.000 120.570 0.045 0.000 2.466 94 I HA 0.687 4.855 4.170 -0.002 0.000 0.289 94 I C -0.084 176.017 176.117 -0.026 0.000 1.026 94 I CA -0.095 61.205 61.300 -0.000 0.000 1.078 94 I CB 2.140 40.138 38.000 -0.003 0.000 1.249 94 I HN 0.747 nan 8.210 nan 0.000 0.429 95 S N 4.075 119.733 115.700 -0.070 0.000 2.685 95 S HA 0.647 5.116 4.470 -0.002 0.000 0.282 95 S C -1.131 173.322 174.600 -0.245 0.000 1.159 95 S CA -1.040 57.065 58.200 -0.159 0.000 0.833 95 S CB 1.884 64.929 63.200 -0.258 0.000 1.151 95 S HN 0.572 nan 8.310 nan 0.000 0.485 96 Q N 0.350 120.009 119.800 -0.235 0.000 2.235 96 Q HA 0.417 4.755 4.340 -0.002 0.000 0.256 96 Q C -2.136 173.603 176.000 -0.435 0.000 0.951 96 Q CA -2.373 53.259 55.803 -0.286 0.000 0.890 96 Q CB 1.127 29.872 28.738 0.011 0.000 1.279 96 Q HN 0.394 nan 8.270 nan 0.000 0.444 97 P HA -0.154 nan 4.420 nan 0.000 0.223 97 P C -0.053 176.887 177.300 -0.600 0.000 1.144 97 P CA 1.262 63.949 63.100 -0.687 0.000 0.783 97 P CB 0.156 31.437 31.700 -0.699 0.000 0.771 98 F N -3.591 116.310 119.950 -0.083 0.000 2.661 98 F HA 0.095 4.621 4.527 -0.003 0.000 0.298 98 F C 1.221 177.205 175.800 0.306 0.000 1.137 98 F CA 0.350 58.348 58.000 -0.003 0.000 1.454 98 F CB -0.264 38.715 39.000 -0.036 0.000 1.103 98 F HN 0.030 nan 8.300 nan 0.000 0.577 99 W N 3.125 124.440 121.300 0.025 0.000 1.582 99 W HA 0.205 4.863 4.660 -0.003 0.000 0.315 99 W C -3.201 173.189 176.519 -0.215 0.000 0.995 99 W CA -1.517 55.826 57.345 -0.002 0.000 1.145 99 W CB 1.094 30.647 29.460 0.154 0.000 1.208 99 W HN -0.237 nan 8.180 nan 0.000 0.346 100 P HA 0.271 nan 4.420 nan 0.000 0.280 100 P C -0.346 176.500 177.300 -0.755 0.000 1.244 100 P CA 0.092 62.740 63.100 -0.753 0.000 0.784 100 P CB 1.509 32.600 31.700 -1.014 0.000 0.913 101 A N 4.090 126.531 122.820 -0.630 0.000 2.478 101 A HA 0.351 4.670 4.320 -0.002 0.000 0.327 101 A C -0.585 176.784 177.584 -0.358 0.000 1.431 101 A CA -0.568 51.024 52.037 -0.742 0.000 1.014 101 A CB -0.793 17.461 19.000 -1.242 0.000 1.143 101 A HN 0.410 nan 8.150 nan 0.000 0.532 102 Y N 1.690 121.934 120.300 -0.094 0.000 2.632 102 Y HA 0.128 4.677 4.550 -0.002 0.000 0.329 102 Y C 0.572 176.557 175.900 0.141 0.000 1.174 102 Y CA 0.583 58.725 58.100 0.069 0.000 1.469 102 Y CB 0.414 38.895 38.460 0.036 0.000 1.242 102 Y HN 0.507 nan 8.280 nan 0.000 0.540 103 L N 5.341 126.697 121.223 0.223 0.000 2.407 103 L HA 0.235 4.573 4.340 -0.002 0.000 0.261 103 L C 0.343 177.285 176.870 0.120 0.000 1.108 103 L CA -0.615 54.328 54.840 0.171 0.000 0.995 103 L CB -0.154 41.956 42.059 0.084 0.000 1.349 103 L HN 0.702 nan 8.230 nan 0.000 0.423 104 T N -1.550 113.086 114.554 0.136 0.000 2.828 104 T HA 0.255 4.603 4.350 -0.002 0.000 0.290 104 T C -1.720 173.012 174.700 0.053 0.000 1.019 104 T CA -1.678 60.472 62.100 0.083 0.000 1.031 104 T CB 1.154 70.064 68.868 0.071 0.000 1.001 104 T HN 0.105 nan 8.240 nan 0.000 0.531 105 P HA -0.182 nan 4.420 nan 0.000 0.217 105 P C 1.337 178.649 177.300 0.020 0.000 1.158 105 P CA 1.369 64.482 63.100 0.021 0.000 0.887 105 P CB 0.002 31.710 31.700 0.013 0.000 0.792 106 E N -0.751 119.461 120.200 0.021 0.000 2.070 106 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 106 E C 2.149 178.758 176.600 0.016 0.000 1.004 106 E CA 1.362 57.771 56.400 0.016 0.000 0.805 106 E CB -0.689 29.020 29.700 0.017 0.000 0.744 106 E HN 0.217 nan 8.360 nan 0.000 0.451 107 R N -0.197 120.323 120.500 0.033 0.000 2.115 107 R HA 0.076 4.414 4.340 -0.002 0.000 0.226 107 R C 2.328 178.635 176.300 0.012 0.000 1.100 107 R CA 0.775 56.890 56.100 0.026 0.000 0.980 107 R CB -0.152 30.201 30.300 0.090 0.000 0.875 107 R HN 0.207 nan 8.270 nan 0.000 0.445 108 I N 0.165 120.751 120.570 0.027 0.000 2.233 108 I HA -0.206 3.962 4.170 -0.002 0.000 0.243 108 I C 2.505 178.627 176.117 0.008 0.000 1.093 108 I CA 1.022 62.334 61.300 0.020 0.000 1.380 108 I CB -0.378 37.636 38.000 0.023 0.000 1.067 108 I HN 0.171 nan 8.210 nan 0.000 0.413 109 A N 1.046 123.871 122.820 0.007 0.000 1.917 109 A HA -0.261 4.057 4.320 -0.002 0.000 0.219 109 A C 2.234 179.816 177.584 -0.004 0.000 1.182 109 A CA 1.857 53.896 52.037 0.003 0.000 0.633 109 A CB -0.525 18.477 19.000 0.004 0.000 0.819 109 A HN 0.350 nan 8.150 nan 0.000 0.448 110 K N -0.287 120.106 120.400 -0.012 0.000 2.362 110 K HA 0.109 4.428 4.320 -0.002 0.000 0.200 110 K C 0.796 177.376 176.600 -0.033 0.000 1.046 110 K CA 0.597 56.869 56.287 -0.025 0.000 0.952 110 K CB -0.187 32.290 32.500 -0.039 0.000 0.753 110 K HN 0.395 nan 8.250 nan 0.000 0.466 111 A N 1.750 124.553 122.820 -0.027 0.000 2.922 111 A HA 0.095 4.414 4.320 -0.002 0.000 0.298 111 A C 0.531 178.112 177.584 -0.005 0.000 1.588 111 A CA -0.254 51.767 52.037 -0.028 0.000 1.288 111 A CB 0.097 19.083 19.000 -0.023 0.000 1.130 111 A HN -0.012 nan 8.150 nan 0.000 0.557 112 K N 0.939 121.336 120.400 -0.005 0.000 2.288 112 K HA -0.046 4.273 4.320 -0.002 0.000 0.201 112 K C 0.356 176.970 176.600 0.022 0.000 1.048 112 K CA 0.923 57.214 56.287 0.008 0.000 0.956 112 K CB 0.033 32.536 32.500 0.005 0.000 0.746 112 K HN 0.587 nan 8.250 nan 0.000 0.461 113 N N 0.509 119.225 118.700 0.026 0.000 2.280 113 N HA 0.000 4.739 4.740 -0.002 0.000 0.192 113 N C -0.022 175.526 175.510 0.063 0.000 1.109 113 N CA -0.192 52.888 53.050 0.049 0.000 0.855 113 N CB 0.025 38.546 38.487 0.056 0.000 0.974 113 N HN 0.025 nan 8.380 nan 0.000 0.482 114 L N 1.234 122.483 121.223 0.043 0.000 2.534 114 L HA 0.015 4.353 4.340 -0.002 0.000 0.271 114 L C 0.898 177.802 176.870 0.057 0.000 1.178 114 L CA 0.888 55.751 54.840 0.039 0.000 0.907 114 L CB 0.414 42.487 42.059 0.022 0.000 1.164 114 L HN -0.007 nan 8.230 nan 0.000 0.482 115 K N 4.175 124.613 120.400 0.064 0.000 2.474 115 K HA 0.308 4.627 4.320 -0.002 0.000 0.202 115 K C -0.919 175.676 176.600 -0.008 0.000 1.248 115 K CA -0.233 56.128 56.287 0.123 0.000 0.946 115 K CB 0.639 33.339 32.500 0.332 0.000 1.102 115 K HN 0.439 nan 8.250 nan 0.000 0.541 116 L N 0.115 121.222 121.223 -0.193 0.000 2.464 116 L HA 0.572 4.910 4.340 -0.002 0.000 0.266 116 L C -2.040 174.706 176.870 -0.208 0.000 0.965 116 L CA -0.686 53.947 54.840 -0.346 0.000 0.833 116 L CB 2.048 43.557 42.059 -0.917 0.000 1.296 116 L HN -0.022 nan 8.230 nan 0.000 0.405 117 A N 5.962 128.697 122.820 -0.142 0.000 2.293 117 A HA 0.654 4.973 4.320 -0.002 0.000 0.312 117 A C -1.320 176.206 177.584 -0.097 0.000 1.309 117 A CA -0.361 51.623 52.037 -0.088 0.000 0.839 117 A CB 0.466 19.425 19.000 -0.069 0.000 1.155 117 A HN 0.778 nan 8.150 nan 0.000 0.501 118 L N 2.697 123.867 121.223 -0.088 0.000 2.296 118 L HA 0.488 4.827 4.340 -0.002 0.000 0.286 118 L C -0.258 176.586 176.870 -0.044 0.000 1.023 118 L CA -0.272 54.514 54.840 -0.090 0.000 0.812 118 L CB 1.825 43.811 42.059 -0.121 0.000 1.223 118 L HN 0.640 nan 8.230 nan 0.000 0.421 119 T N 4.350 118.878 114.554 -0.043 0.000 2.727 119 T HA 0.340 4.689 4.350 -0.002 0.000 0.298 119 T C 0.300 174.909 174.700 -0.152 0.000 0.942 119 T CA -0.368 61.704 62.100 -0.047 0.000 0.997 119 T CB 0.991 69.861 68.868 0.004 0.000 0.917 119 T HN 0.651 nan 8.240 nan 0.000 0.487 120 A N 3.698 126.385 122.820 -0.221 0.000 2.671 120 A HA 0.692 5.010 4.320 -0.002 0.000 0.306 120 A C 1.064 178.190 177.584 -0.764 0.000 1.473 120 A CA 0.205 52.041 52.037 -0.335 0.000 1.155 120 A CB -0.920 17.962 19.000 -0.198 0.000 1.123 120 A HN 1.230 nan 8.150 nan 0.000 0.545 121 G N 0.653 109.123 108.800 -0.550 0.000 2.302 121 G HA2 0.201 4.160 3.960 -0.002 0.000 0.276 121 G HA3 0.201 4.160 3.960 -0.002 0.000 0.276 121 G C -1.048 173.760 174.900 -0.153 0.000 1.316 121 G CA -0.649 44.209 45.100 -0.403 0.000 0.988 121 G HN 0.669 nan 8.290 nan 0.000 0.479 122 I N 1.533 122.037 120.570 -0.110 0.000 2.493 122 I HA 0.634 4.802 4.170 -0.002 0.000 0.298 122 I C 0.928 177.017 176.117 -0.048 0.000 0.998 122 I CA 0.563 61.834 61.300 -0.048 0.000 1.137 122 I CB 1.465 39.455 38.000 -0.016 0.000 1.310 122 I HN 2.065 nan 8.210 nan 0.000 0.445 123 G N 4.134 112.926 108.800 -0.012 0.000 2.627 123 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.214 123 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.214 123 G C -0.116 174.804 174.900 0.033 0.000 1.331 123 G CA -0.089 45.018 45.100 0.012 0.000 0.891 123 G HN 1.096 nan 8.290 nan 0.000 0.539 124 S N -1.553 114.171 115.700 0.041 0.000 3.029 124 S HA 0.273 4.742 4.470 -0.002 0.000 0.244 124 S C 0.599 175.187 174.600 -0.020 0.000 0.814 124 S CA 0.855 59.037 58.200 -0.029 0.000 1.148 124 S CB 0.343 63.503 63.200 -0.066 0.000 1.253 124 S HN 0.696 nan 8.310 nan 0.000 0.555 125 D N 2.211 122.678 120.400 0.111 0.000 2.309 125 D HA -0.142 4.496 4.640 -0.002 0.000 0.212 125 D C 1.368 177.772 176.300 0.173 0.000 0.968 125 D CA 1.624 55.699 54.000 0.125 0.000 0.882 125 D CB -0.352 40.530 40.800 0.137 0.000 0.918 125 D HN 0.987 nan 8.370 nan 0.000 0.503 126 H N -1.200 117.880 119.070 0.016 0.000 2.551 126 H HA 0.369 4.924 4.556 -0.002 0.000 0.271 126 H C 0.191 175.571 175.328 0.086 0.000 0.984 126 H CA -0.345 55.724 56.048 0.035 0.000 1.164 126 H CB 0.228 29.732 29.762 -0.430 0.000 1.437 126 H HN -0.169 nan 8.280 nan 0.000 0.550 127 V N 1.434 121.145 119.914 -0.340 0.000 2.459 127 V HA 0.069 4.187 4.120 -0.002 0.000 0.295 127 V C -0.446 175.602 176.094 -0.077 0.000 1.029 127 V CA -1.030 61.123 62.300 -0.245 0.000 0.874 127 V CB 1.580 33.198 31.823 -0.341 0.000 0.985 127 V HN 0.321 nan 8.190 nan 0.000 0.438 128 D N 3.333 123.720 120.400 -0.021 0.000 2.338 128 D HA 0.214 4.853 4.640 -0.002 0.000 0.255 128 D C 0.952 177.244 176.300 -0.013 0.000 1.237 128 D CA 0.106 54.105 54.000 -0.002 0.000 0.883 128 D CB 0.845 41.654 40.800 0.014 0.000 1.087 128 D HN 0.454 nan 8.370 nan 0.000 0.485 129 L N 2.905 124.121 121.223 -0.011 0.000 2.095 129 L HA -0.105 4.233 4.340 -0.002 0.000 0.204 129 L C 2.141 179.009 176.870 -0.003 0.000 1.080 129 L CA 0.613 55.446 54.840 -0.012 0.000 0.759 129 L CB -0.290 41.764 42.059 -0.007 0.000 0.914 129 L HN 0.491 nan 8.230 nan 0.000 0.439 130 Q N 0.323 120.124 119.800 0.000 0.000 2.050 130 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 130 Q C 2.316 178.319 176.000 0.005 0.000 0.980 130 Q CA 2.300 58.105 55.803 0.003 0.000 0.840 130 Q CB -0.257 28.483 28.738 0.003 0.000 0.898 130 Q HN 0.325 nan 8.270 nan 0.000 0.424 131 S N 0.341 116.044 115.700 0.005 0.000 2.359 131 S HA -0.223 4.245 4.470 -0.002 0.000 0.224 131 S C 1.945 176.549 174.600 0.007 0.000 1.035 131 S CA 1.168 59.373 58.200 0.007 0.000 1.018 131 S CB -0.767 62.439 63.200 0.010 0.000 0.876 131 S HN 0.593 nan 8.310 nan 0.000 0.448 132 A N 1.633 124.454 122.820 0.002 0.000 1.883 132 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 132 A C 2.107 179.697 177.584 0.010 0.000 1.186 132 A CA 1.466 53.504 52.037 0.002 0.000 0.624 132 A CB -0.835 18.158 19.000 -0.011 0.000 0.822 132 A HN 0.488 nan 8.150 nan 0.000 0.444 133 I N 0.074 120.650 120.570 0.009 0.000 2.163 133 I HA -0.258 3.910 4.170 -0.002 0.000 0.243 133 I C 1.457 177.583 176.117 0.015 0.000 1.085 133 I CA 1.620 62.928 61.300 0.013 0.000 1.347 133 I CB -0.587 37.419 38.000 0.011 0.000 1.044 133 I HN 0.254 nan 8.210 nan 0.000 0.408 134 D N 0.624 121.032 120.400 0.013 0.000 2.351 134 D HA -0.099 4.539 4.640 -0.002 0.000 0.216 134 D C 1.744 178.054 176.300 0.017 0.000 0.968 134 D CA 0.811 54.819 54.000 0.013 0.000 0.899 134 D CB -0.099 40.708 40.800 0.011 0.000 0.907 134 D HN 0.311 nan 8.370 nan 0.000 0.514 135 R N 0.010 120.522 120.500 0.020 0.000 2.508 135 R HA 0.079 4.418 4.340 -0.002 0.000 0.300 135 R C 0.087 176.407 176.300 0.033 0.000 0.970 135 R CA -0.310 55.805 56.100 0.025 0.000 1.102 135 R CB 0.042 30.356 30.300 0.023 0.000 1.246 135 R HN -0.077 nan 8.270 nan 0.000 0.539 136 N N 0.694 119.413 118.700 0.033 0.000 2.735 136 N HA -0.151 4.588 4.740 -0.002 0.000 0.248 136 N C -1.065 174.479 175.510 0.057 0.000 1.083 136 N CA 0.397 53.473 53.050 0.044 0.000 0.703 136 N CB -1.043 37.471 38.487 0.046 0.000 1.005 136 N HN -0.055 nan 8.380 nan 0.000 0.550 137 V N 1.172 121.111 119.914 0.042 0.000 2.427 137 V HA 0.175 4.294 4.120 -0.002 0.000 0.268 137 V C 0.953 177.064 176.094 0.028 0.000 1.046 137 V CA -0.274 62.047 62.300 0.035 0.000 0.970 137 V CB 1.155 32.986 31.823 0.013 0.000 1.001 137 V HN 0.270 nan 8.190 nan 0.000 0.476 138 T N 5.425 120.004 114.554 0.042 0.000 2.888 138 T HA 0.272 4.620 4.350 -0.002 0.000 0.301 138 T C -0.002 174.682 174.700 -0.026 0.000 1.001 138 T CA -0.005 62.115 62.100 0.033 0.000 1.147 138 T CB 0.723 69.642 68.868 0.084 0.000 0.931 138 T HN 0.407 nan 8.240 nan 0.000 0.541 139 V N 2.867 122.773 119.914 -0.013 0.000 2.378 139 V HA 0.746 4.864 4.120 -0.002 0.000 0.288 139 V C 0.146 176.234 176.094 -0.011 0.000 1.016 139 V CA -0.852 61.427 62.300 -0.035 0.000 0.840 139 V CB 1.124 32.924 31.823 -0.039 0.000 0.994 139 V HN 1.090 nan 8.190 nan 0.000 0.431 140 A N 4.718 127.521 122.820 -0.028 0.000 2.413 140 A HA 0.992 5.311 4.320 -0.002 0.000 0.307 140 A C -0.613 176.952 177.584 -0.032 0.000 1.087 140 A CA -0.692 51.345 52.037 0.000 0.000 0.750 140 A CB 1.775 20.771 19.000 -0.006 0.000 1.296 140 A HN 0.931 nan 8.150 nan 0.000 0.423 141 E N -0.148 120.041 120.200 -0.018 0.000 2.393 141 E HA 0.583 4.932 4.350 -0.002 0.000 0.273 141 E C -1.443 175.074 176.600 -0.138 0.000 0.918 141 E CA -1.060 55.307 56.400 -0.056 0.000 0.773 141 E CB 1.803 31.503 29.700 -0.001 0.000 1.275 141 E HN 0.199 nan 8.360 nan 0.000 0.451 142 V N 2.142 121.956 119.914 -0.167 0.000 2.071 142 V HA 0.103 4.222 4.120 -0.002 0.000 0.254 142 V C -0.021 176.100 176.094 0.045 0.000 1.456 142 V CA -0.413 61.763 62.300 -0.206 0.000 1.383 142 V CB -0.585 31.179 31.823 -0.099 0.000 1.433 142 V HN 0.714 nan 8.190 nan 0.000 0.499 143 T N 3.017 117.685 114.554 0.189 0.000 2.923 143 T HA 0.004 4.352 4.350 -0.002 0.000 0.304 143 T C 0.658 175.439 174.700 0.136 0.000 1.044 143 T CA 0.751 62.959 62.100 0.180 0.000 1.141 143 T CB -0.109 68.914 68.868 0.259 0.000 1.023 143 T HN 0.731 nan 8.240 nan 0.000 0.533 144 Y N -0.567 119.640 120.300 -0.154 0.000 4.929 144 Y HA -0.356 4.192 4.550 -0.003 0.000 0.253 144 Y C 2.078 177.689 175.900 -0.482 0.000 0.946 144 Y CA 0.623 58.449 58.100 -0.456 0.000 1.905 144 Y CB -2.213 35.654 38.460 -0.988 0.000 1.400 144 Y HN 0.961 nan 8.280 nan 0.000 0.531 145 C N 0.573 119.906 119.300 0.056 0.000 2.419 145 C HA -0.047 4.411 4.460 -0.002 0.000 0.281 145 C C 1.653 176.804 174.990 0.269 0.000 1.336 145 C CA 1.518 60.678 59.018 0.236 0.000 1.770 145 C CB -0.869 27.061 27.740 0.316 0.000 1.929 145 C HN 0.770 nan 8.230 nan 0.000 0.509 146 N N -0.408 118.425 118.700 0.222 0.000 2.232 146 N HA 0.122 4.860 4.740 -0.002 0.000 0.240 146 N C 0.677 176.294 175.510 0.179 0.000 1.307 146 N CA 0.409 53.593 53.050 0.224 0.000 0.859 146 N CB -0.835 37.818 38.487 0.276 0.000 1.260 146 N HN 0.340 nan 8.380 nan 0.000 0.501 147 S N 0.959 116.753 115.700 0.157 0.000 2.370 147 S HA -0.061 4.408 4.470 -0.002 0.000 0.226 147 S C 1.663 176.364 174.600 0.167 0.000 1.033 147 S CA 0.905 59.171 58.200 0.110 0.000 1.011 147 S CB -0.126 63.066 63.200 -0.015 0.000 0.852 147 S HN 0.283 nan 8.310 nan 0.000 0.457 148 I N 2.070 122.780 120.570 0.233 0.000 2.252 148 I HA -0.093 4.076 4.170 -0.002 0.000 0.245 148 I C 2.380 178.589 176.117 0.153 0.000 1.102 148 I CA 1.084 62.502 61.300 0.197 0.000 1.385 148 I CB -1.880 36.245 38.000 0.209 0.000 1.064 148 I HN 0.214 nan 8.210 nan 0.000 0.414 149 S N 1.110 116.900 115.700 0.150 0.000 2.365 149 S HA -0.140 4.328 4.470 -0.002 0.000 0.225 149 S C 2.258 176.935 174.600 0.128 0.000 1.039 149 S CA 1.392 59.666 58.200 0.122 0.000 1.033 149 S CB -0.703 62.559 63.200 0.103 0.000 0.887 149 S HN 0.282 nan 8.310 nan 0.000 0.447 150 V N 2.143 122.133 119.914 0.128 0.000 2.358 150 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 150 V C 2.737 178.918 176.094 0.145 0.000 1.047 150 V CA 1.586 63.963 62.300 0.129 0.000 1.035 150 V CB -1.335 30.561 31.823 0.122 0.000 0.658 150 V HN 0.561 nan 8.190 nan 0.000 0.452 151 A N -0.361 122.534 122.820 0.124 0.000 1.933 151 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 151 A C 2.182 179.827 177.584 0.102 0.000 1.175 151 A CA 1.936 54.036 52.037 0.106 0.000 0.628 151 A CB -0.439 18.624 19.000 0.105 0.000 0.814 151 A HN 0.638 nan 8.150 nan 0.000 0.444 152 E N -1.529 118.741 120.200 0.118 0.000 2.072 152 E HA -0.210 4.138 4.350 -0.002 0.000 0.191 152 E C 1.967 178.631 176.600 0.106 0.000 0.985 152 E CA 1.253 57.715 56.400 0.102 0.000 0.801 152 E CB -0.281 29.484 29.700 0.109 0.000 0.750 152 E HN 0.816 nan 8.360 nan 0.000 0.452 153 H N 0.370 119.462 119.070 0.037 0.000 2.352 153 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 153 H C 2.020 177.350 175.328 0.004 0.000 1.097 153 H CA 1.619 57.684 56.048 0.028 0.000 1.311 153 H CB -0.082 29.709 29.762 0.049 0.000 1.377 153 H HN -0.063 nan 8.280 nan 0.000 0.504 154 V N -0.682 119.303 119.914 0.118 0.000 2.255 154 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 154 V C 2.452 178.519 176.094 -0.046 0.000 1.051 154 V CA 1.746 64.063 62.300 0.029 0.000 1.018 154 V CB -0.584 31.264 31.823 0.042 0.000 0.641 154 V HN 0.299 nan 8.190 nan 0.000 0.445 155 V N -0.638 119.249 119.914 -0.045 0.000 2.307 155 V HA -0.336 3.783 4.120 -0.002 0.000 0.245 155 V C 2.320 178.321 176.094 -0.154 0.000 1.045 155 V CA 2.392 64.619 62.300 -0.122 0.000 1.024 155 V CB -0.625 31.134 31.823 -0.106 0.000 0.651 155 V HN 0.538 nan 8.190 nan 0.000 0.449 156 M N -0.758 118.781 119.600 -0.102 0.000 2.089 156 M HA -0.320 4.159 4.480 -0.002 0.000 0.257 156 M C 2.245 178.470 176.300 -0.124 0.000 1.071 156 M CA 2.317 57.553 55.300 -0.107 0.000 1.096 156 M CB -0.182 32.343 32.600 -0.124 0.000 1.330 156 M HN 0.270 nan 8.290 nan 0.000 0.403 157 M N -0.313 119.198 119.600 -0.149 0.000 2.132 157 M HA -0.197 4.281 4.480 -0.002 0.000 0.263 157 M C 2.025 178.242 176.300 -0.139 0.000 1.065 157 M CA 1.568 56.784 55.300 -0.139 0.000 1.122 157 M CB -0.423 32.089 32.600 -0.148 0.000 1.365 157 M HN 0.353 nan 8.290 nan 0.000 0.411 158 I N 0.254 120.726 120.570 -0.164 0.000 2.127 158 I HA -0.338 3.830 4.170 -0.002 0.000 0.241 158 I C 2.267 178.232 176.117 -0.254 0.000 1.075 158 I CA 1.459 62.635 61.300 -0.206 0.000 1.334 158 I CB -0.408 37.465 38.000 -0.212 0.000 1.040 158 I HN 0.276 nan 8.210 nan 0.000 0.405 159 L N -0.183 120.892 121.223 -0.247 0.000 2.017 159 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 159 L C 2.681 179.463 176.870 -0.147 0.000 1.073 159 L CA 1.370 56.072 54.840 -0.232 0.000 0.745 159 L CB -0.492 41.432 42.059 -0.226 0.000 0.894 159 L HN 0.174 nan 8.230 nan 0.000 0.432 160 S N -0.236 115.420 115.700 -0.074 0.000 2.382 160 S HA -0.107 4.361 4.470 -0.002 0.000 0.228 160 S C 1.941 176.567 174.600 0.043 0.000 1.027 160 S CA 1.073 59.310 58.200 0.062 0.000 0.991 160 S CB -0.217 63.067 63.200 0.139 0.000 0.823 160 S HN 0.262 nan 8.310 nan 0.000 0.469 161 L N 0.809 122.002 121.223 -0.048 0.000 2.005 161 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 161 L C 2.353 179.137 176.870 -0.144 0.000 1.072 161 L CA 0.906 55.733 54.840 -0.022 0.000 0.744 161 L CB -0.685 41.356 42.059 -0.030 0.000 0.895 161 L HN 0.184 nan 8.230 nan 0.000 0.433 162 V N -0.046 119.589 119.914 -0.465 0.000 2.332 162 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 162 V C 2.268 178.297 176.094 -0.108 0.000 1.055 162 V CA 1.781 63.767 62.300 -0.522 0.000 1.038 162 V CB -0.648 30.869 31.823 -0.510 0.000 0.651 162 V HN 0.436 nan 8.190 nan 0.000 0.450 163 R N -0.154 120.305 120.500 -0.069 0.000 2.317 163 R HA 0.130 4.469 4.340 -0.002 0.000 0.208 163 R C 0.809 177.149 176.300 0.067 0.000 0.914 163 R CA 0.288 56.382 56.100 -0.011 0.000 1.060 163 R CB -0.264 30.003 30.300 -0.054 0.000 1.015 163 R HN 0.508 nan 8.270 nan 0.000 0.498 164 N N -0.190 118.591 118.700 0.136 0.000 2.735 164 N HA -0.264 4.475 4.740 -0.002 0.000 0.248 164 N C 0.273 175.939 175.510 0.260 0.000 1.083 164 N CA 0.286 53.474 53.050 0.230 0.000 0.703 164 N CB -1.243 37.391 38.487 0.245 0.000 1.005 164 N HN 0.327 nan 8.380 nan 0.000 0.550 165 Y N 0.225 120.568 120.300 0.071 0.000 2.181 165 Y HA -0.027 4.522 4.550 -0.002 0.000 0.288 165 Y C 1.748 177.709 175.900 0.102 0.000 1.146 165 Y CA 2.049 60.186 58.100 0.060 0.000 1.164 165 Y CB -0.431 38.036 38.460 0.011 0.000 0.982 165 Y HN 0.392 nan 8.280 nan 0.000 0.515 166 L N -0.215 121.065 121.223 0.096 0.000 2.027 166 L HA -0.121 4.218 4.340 -0.002 0.000 0.206 166 L C -0.323 176.573 176.870 0.044 0.000 1.074 166 L CA 1.169 55.988 54.840 -0.035 0.000 0.745 166 L CB -1.953 40.087 42.059 -0.032 0.000 0.898 166 L HN 0.107 nan 8.230 nan 0.000 0.433 167 P HA -0.094 nan 4.420 nan 0.000 0.217 167 P C 1.733 179.146 177.300 0.190 0.000 1.150 167 P CA 1.289 64.436 63.100 0.078 0.000 0.832 167 P CB 0.074 31.868 31.700 0.156 0.000 0.787 168 S N -1.244 114.618 115.700 0.270 0.000 2.370 168 S HA -0.233 4.236 4.470 -0.002 0.000 0.226 168 S C 1.938 176.692 174.600 0.257 0.000 1.033 168 S CA 1.610 59.991 58.200 0.302 0.000 1.011 168 S CB -1.254 62.095 63.200 0.247 0.000 0.852 168 S HN 0.326 nan 8.310 nan 0.000 0.457 169 H N 1.694 120.816 119.070 0.087 0.000 2.353 169 H HA -0.008 4.546 4.556 -0.002 0.000 0.300 169 H C 2.083 177.415 175.328 0.006 0.000 1.090 169 H CA 1.671 57.723 56.048 0.008 0.000 1.327 169 H CB -0.139 29.501 29.762 -0.204 0.000 1.383 169 H HN 0.175 nan 8.280 nan 0.000 0.508 170 E N -0.096 120.011 120.200 -0.154 0.000 2.085 170 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 170 E C 2.219 178.702 176.600 -0.195 0.000 0.994 170 E CA 1.091 57.340 56.400 -0.251 0.000 0.801 170 E CB -0.629 28.916 29.700 -0.259 0.000 0.743 170 E HN 0.631 nan 8.360 nan 0.000 0.453 171 W N 1.186 122.440 121.300 -0.078 0.000 2.335 171 W HA -0.198 4.460 4.660 -0.003 0.000 0.311 171 W C 2.637 179.126 176.519 -0.049 0.000 1.213 171 W CA 1.374 58.691 57.345 -0.048 0.000 1.274 171 W CB -0.465 28.971 29.460 -0.039 0.000 1.148 171 W HN 0.089 nan 8.180 nan 0.000 0.498 172 A N 0.231 123.145 122.820 0.158 0.000 1.908 172 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 172 A C 1.958 179.550 177.584 0.013 0.000 1.181 172 A CA 1.966 54.062 52.037 0.098 0.000 0.627 172 A CB -0.896 18.154 19.000 0.083 0.000 0.818 172 A HN 0.349 nan 8.150 nan 0.000 0.445 173 R N -0.237 120.166 120.500 -0.162 0.000 2.115 173 R HA -0.042 4.297 4.340 -0.002 0.000 0.230 173 R C 1.423 177.680 176.300 -0.071 0.000 1.111 173 R CA 1.507 57.495 56.100 -0.186 0.000 0.976 173 R CB -0.143 29.936 30.300 -0.369 0.000 0.870 173 R HN 0.416 nan 8.270 nan 0.000 0.445 174 K N -0.964 119.406 120.400 -0.050 0.000 2.458 174 K HA 0.100 4.419 4.320 -0.002 0.000 0.194 174 K C 0.432 177.067 176.600 0.058 0.000 1.024 174 K CA 0.558 56.834 56.287 -0.019 0.000 1.108 174 K CB 0.849 33.303 32.500 -0.077 0.000 0.846 174 K HN 0.487 nan 8.250 nan 0.000 0.518 175 G N 0.878 109.738 108.800 0.100 0.000 2.157 175 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 175 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 175 G C 0.404 175.427 174.900 0.204 0.000 0.982 175 G CA -0.167 45.011 45.100 0.129 0.000 0.650 175 G HN 0.494 nan 8.290 nan 0.000 0.527 176 G N -1.999 106.979 108.800 0.298 0.000 2.588 176 G HA2 0.483 4.442 3.960 -0.002 0.000 0.281 176 G HA3 0.483 4.442 3.960 -0.002 0.000 0.281 176 G C 0.544 175.675 174.900 0.385 0.000 1.236 176 G CA 0.324 45.661 45.100 0.395 0.000 0.969 176 G HN 0.490 nan 8.290 nan 0.000 0.504 177 W N -1.085 120.210 121.300 -0.007 0.000 4.909 177 W HA 0.022 4.680 4.660 -0.002 0.000 0.180 177 W C -0.159 176.220 176.519 -0.232 0.000 2.269 177 W CA 0.321 57.624 57.345 -0.069 0.000 2.171 177 W CB 0.179 29.607 29.460 -0.052 0.000 1.191 177 W HN 0.615 nan 8.180 nan 0.000 0.907 178 N N 1.246 119.816 118.700 -0.217 0.000 2.708 178 N HA -0.252 4.487 4.740 -0.002 0.000 0.255 178 N C 0.187 175.361 175.510 -0.559 0.000 1.046 178 N CA 0.931 53.643 53.050 -0.564 0.000 0.715 178 N CB -1.524 36.153 38.487 -1.350 0.000 0.895 178 N HN 0.151 nan 8.380 nan 0.000 0.545 179 I N -0.200 120.146 120.570 -0.373 0.000 2.142 179 I HA -0.296 3.873 4.170 -0.002 0.000 0.240 179 I C 2.437 178.407 176.117 -0.246 0.000 1.078 179 I CA 1.790 62.893 61.300 -0.328 0.000 1.343 179 I CB -0.225 37.645 38.000 -0.216 0.000 1.046 179 I HN 0.599 nan 8.210 nan 0.000 0.405 180 A N 0.248 122.954 122.820 -0.190 0.000 1.940 180 A HA -0.237 4.081 4.320 -0.002 0.000 0.219 180 A C 1.977 179.482 177.584 -0.132 0.000 1.176 180 A CA 2.059 54.016 52.037 -0.132 0.000 0.631 180 A CB -0.684 18.261 19.000 -0.091 0.000 0.814 180 A HN 0.455 nan 8.150 nan 0.000 0.446 181 D N -0.416 119.846 120.400 -0.230 0.000 2.144 181 D HA -0.115 4.524 4.640 -0.002 0.000 0.200 181 D C 2.020 178.309 176.300 -0.018 0.000 0.978 181 D CA 1.405 55.322 54.000 -0.137 0.000 0.833 181 D CB -0.375 40.216 40.800 -0.349 0.000 0.961 181 D HN 0.468 nan 8.370 nan 0.000 0.470 182 C N 0.812 120.013 119.300 -0.164 0.000 2.413 182 C HA -0.107 4.351 4.460 -0.002 0.000 0.276 182 C C 2.792 177.795 174.990 0.020 0.000 1.236 182 C CA 1.048 60.065 59.018 -0.002 0.000 1.735 182 C CB -0.756 26.923 27.740 -0.102 0.000 2.031 182 C HN 0.343 nan 8.230 nan 0.000 0.474 183 V N -0.139 119.743 119.914 -0.053 0.000 3.578 183 V HA 0.150 4.268 4.120 -0.002 0.000 0.290 183 V C 1.898 177.928 176.094 -0.107 0.000 1.376 183 V CA 1.309 63.559 62.300 -0.083 0.000 1.083 183 V CB -0.715 31.040 31.823 -0.113 0.000 0.911 183 V HN 0.515 nan 8.190 nan 0.000 0.433 184 S N 0.085 115.760 115.700 -0.042 0.000 2.507 184 S HA -0.143 4.326 4.470 -0.002 0.000 0.235 184 S C 1.450 176.057 174.600 0.011 0.000 0.988 184 S CA 1.613 59.799 58.200 -0.024 0.000 0.944 184 S CB -0.780 62.440 63.200 0.034 0.000 0.762 184 S HN 0.835 nan 8.310 nan 0.000 0.526 185 H N 0.747 119.762 119.070 -0.092 0.000 2.475 185 H HA 0.683 5.238 4.556 -0.002 0.000 0.276 185 H C -0.083 175.144 175.328 -0.167 0.000 1.126 185 H CA 0.111 56.097 56.048 -0.103 0.000 1.023 185 H CB 0.172 29.911 29.762 -0.039 0.000 1.669 185 H HN 0.477 nan 8.280 nan 0.000 0.573 186 A N 0.823 123.438 122.820 -0.343 0.000 2.330 186 A HA 0.583 4.902 4.320 -0.002 0.000 0.313 186 A C -1.574 175.686 177.584 -0.541 0.000 1.124 186 A CA -0.476 51.404 52.037 -0.262 0.000 0.774 186 A CB 0.535 19.467 19.000 -0.114 0.000 1.198 186 A HN 0.346 nan 8.150 nan 0.000 0.465 187 Y N 0.371 120.644 120.300 -0.045 0.000 2.602 187 Y HA 0.478 5.026 4.550 -0.002 0.000 0.342 187 Y C -0.106 175.760 175.900 -0.056 0.000 1.029 187 Y CA -0.978 57.095 58.100 -0.044 0.000 1.080 187 Y CB 1.312 39.752 38.460 -0.035 0.000 1.284 187 Y HN 0.597 nan 8.280 nan 0.000 0.485 188 D N 0.789 121.264 120.400 0.125 0.000 2.339 188 D HA 0.099 4.738 4.640 -0.002 0.000 0.245 188 D C 0.664 176.988 176.300 0.041 0.000 1.115 188 D CA -0.234 53.801 54.000 0.059 0.000 0.917 188 D CB 1.507 42.339 40.800 0.054 0.000 1.192 188 D HN 0.467 nan 8.370 nan 0.000 0.428 189 L N 1.153 122.378 121.223 0.004 0.000 2.209 189 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 189 L C 0.791 177.667 176.870 0.009 0.000 1.094 189 L CA 0.973 55.792 54.840 -0.035 0.000 0.790 189 L CB -0.365 41.629 42.059 -0.108 0.000 0.932 189 L HN 0.456 nan 8.230 nan 0.000 0.447 190 E N 0.290 120.519 120.200 0.049 0.000 2.708 190 E HA 0.009 4.357 4.350 -0.002 0.000 0.260 190 E C 1.143 177.738 176.600 -0.009 0.000 0.937 190 E CA 0.701 57.122 56.400 0.034 0.000 0.953 190 E CB 0.179 29.897 29.700 0.030 0.000 0.915 190 E HN 0.506 nan 8.360 nan 0.000 0.487 191 A N 3.500 126.274 122.820 -0.077 0.000 3.413 191 A HA -0.276 4.043 4.320 -0.002 0.000 0.268 191 A C 0.628 178.186 177.584 -0.044 0.000 1.128 191 A CA 1.589 53.541 52.037 -0.142 0.000 1.062 191 A CB -1.976 17.000 19.000 -0.039 0.000 1.121 191 A HN 0.691 nan 8.150 nan 0.000 0.895 192 M N 0.704 120.297 119.600 -0.012 0.000 2.240 192 M HA 0.158 4.637 4.480 -0.002 0.000 0.317 192 M C 0.622 176.929 176.300 0.012 0.000 1.087 192 M CA 0.461 55.786 55.300 0.041 0.000 1.176 192 M CB 0.066 32.690 32.600 0.039 0.000 1.439 192 M HN 0.392 nan 8.290 nan 0.000 0.452 193 H N 1.126 120.303 119.070 0.178 0.000 2.604 193 H HA 0.397 4.951 4.556 -0.002 0.000 0.306 193 H C -0.972 174.425 175.328 0.115 0.000 1.075 193 H CA -0.329 55.844 56.048 0.208 0.000 1.357 193 H CB 0.630 30.425 29.762 0.056 0.000 1.426 193 H HN 0.300 nan 8.280 nan 0.000 0.470 194 V N 2.679 122.748 119.914 0.259 0.000 2.604 194 V HA 0.565 4.684 4.120 -0.002 0.000 0.305 194 V C 0.552 176.782 176.094 0.228 0.000 1.043 194 V CA -0.855 61.547 62.300 0.169 0.000 0.888 194 V CB 2.071 33.951 31.823 0.096 0.000 0.995 194 V HN 0.921 nan 8.190 nan 0.000 0.429 195 G N 0.912 109.803 108.800 0.151 0.000 2.571 195 G HA2 0.609 4.568 3.960 -0.002 0.000 0.304 195 G HA3 0.609 4.568 3.960 -0.002 0.000 0.304 195 G C -0.996 173.995 174.900 0.153 0.000 1.314 195 G CA -0.532 44.677 45.100 0.181 0.000 0.975 195 G HN 0.635 nan 8.290 nan 0.000 0.485 196 T N 0.196 114.866 114.554 0.194 0.000 2.829 196 T HA 0.464 4.812 4.350 -0.002 0.000 0.280 196 T C -0.353 174.452 174.700 0.174 0.000 0.999 196 T CA -0.361 61.840 62.100 0.169 0.000 0.983 196 T CB 1.316 70.281 68.868 0.162 0.000 0.968 196 T HN 0.348 nan 8.240 nan 0.000 0.446 197 V N 4.875 124.874 119.914 0.142 0.000 2.356 197 V HA 0.651 4.769 4.120 -0.002 0.000 0.258 197 V C 0.520 176.690 176.094 0.127 0.000 1.065 197 V CA 0.310 62.681 62.300 0.118 0.000 0.935 197 V CB -0.725 31.172 31.823 0.123 0.000 1.061 197 V HN 1.417 nan 8.190 nan 0.000 0.484 198 A N 4.696 127.616 122.820 0.166 0.000 2.435 198 A HA 0.333 4.652 4.320 -0.002 0.000 0.686 198 A C 0.122 177.835 177.584 0.215 0.000 0.138 198 A CA -0.055 52.096 52.037 0.190 0.000 0.024 198 A CB -1.124 17.950 19.000 0.122 0.000 3.974 198 A HN 2.174 nan 8.150 nan 0.000 0.548 199 A N 2.525 125.495 122.820 0.250 0.000 3.219 199 A HA 0.689 5.008 4.320 -0.002 0.000 0.314 199 A C 1.085 178.726 177.584 0.095 0.000 1.081 199 A CA 1.030 53.156 52.037 0.149 0.000 0.995 199 A CB -0.724 18.310 19.000 0.057 0.000 1.067 199 A HN 2.512 nan 8.150 nan 0.000 0.533 200 G N -0.110 108.735 108.800 0.075 0.000 2.546 200 G HA2 0.280 4.239 3.960 -0.002 0.000 0.239 200 G HA3 0.280 4.239 3.960 -0.002 0.000 0.239 200 G C 0.909 175.799 174.900 -0.018 0.000 1.476 200 G CA -0.470 44.647 45.100 0.028 0.000 1.064 200 G HN 0.521 nan 8.290 nan 0.000 0.561 201 R N -1.082 119.350 120.500 -0.113 0.000 2.083 201 R HA -0.076 4.262 4.340 -0.002 0.000 0.237 201 R C 2.545 178.808 176.300 -0.062 0.000 1.137 201 R CA 1.439 57.414 56.100 -0.208 0.000 0.951 201 R CB -0.435 29.471 30.300 -0.657 0.000 0.851 201 R HN 0.469 nan 8.270 nan 0.000 0.434 202 I N -0.225 120.319 120.570 -0.042 0.000 2.110 202 I HA -0.167 4.001 4.170 -0.002 0.000 0.236 202 I C 2.634 178.781 176.117 0.051 0.000 1.068 202 I CA 1.605 62.921 61.300 0.027 0.000 1.333 202 I CB -0.791 37.230 38.000 0.035 0.000 1.054 202 I HN 0.308 nan 8.210 nan 0.000 0.402 203 G N 0.865 109.696 108.800 0.052 0.000 2.442 203 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.219 203 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.219 203 G C 1.639 176.571 174.900 0.054 0.000 1.141 203 G CA 0.658 45.798 45.100 0.068 0.000 0.763 203 G HN 0.218 nan 8.290 nan 0.000 0.554 204 L N 1.340 122.587 121.223 0.041 0.000 2.027 204 L HA 0.236 4.574 4.340 -0.002 0.000 0.206 204 L C 3.079 179.981 176.870 0.052 0.000 1.074 204 L CA 1.990 56.845 54.840 0.026 0.000 0.745 204 L CB -0.931 41.144 42.059 0.027 0.000 0.898 204 L HN 0.232 nan 8.230 nan 0.000 0.433 205 A N -1.029 121.839 122.820 0.080 0.000 1.917 205 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 205 A C 2.290 179.924 177.584 0.082 0.000 1.182 205 A CA 2.195 54.292 52.037 0.100 0.000 0.633 205 A CB -1.172 17.907 19.000 0.132 0.000 0.819 205 A HN 0.316 nan 8.150 nan 0.000 0.448 206 V N 0.027 119.984 119.914 0.071 0.000 2.255 206 V HA -0.288 3.830 4.120 -0.002 0.000 0.247 206 V C 2.584 178.712 176.094 0.056 0.000 1.051 206 V CA 2.089 64.425 62.300 0.059 0.000 1.018 206 V CB -0.818 31.038 31.823 0.054 0.000 0.641 206 V HN 0.591 nan 8.190 nan 0.000 0.445 207 L N -0.618 120.636 121.223 0.052 0.000 2.042 207 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 207 L C 2.797 179.698 176.870 0.053 0.000 1.076 207 L CA 1.807 56.675 54.840 0.046 0.000 0.749 207 L CB -0.597 41.469 42.059 0.012 0.000 0.893 207 L HN 0.252 nan 8.230 nan 0.000 0.432 208 R N -0.463 120.068 120.500 0.053 0.000 2.092 208 R HA -0.119 4.220 4.340 -0.002 0.000 0.231 208 R C 2.406 178.756 176.300 0.084 0.000 1.119 208 R CA 1.081 57.216 56.100 0.058 0.000 0.970 208 R CB -0.189 30.145 30.300 0.057 0.000 0.864 208 R HN 0.314 nan 8.270 nan 0.000 0.440 209 R N 0.301 120.861 120.500 0.100 0.000 2.119 209 R HA 0.033 4.372 4.340 -0.002 0.000 0.222 209 R C 2.140 178.582 176.300 0.236 0.000 1.088 209 R CA 0.756 56.945 56.100 0.149 0.000 0.984 209 R CB -0.040 30.335 30.300 0.125 0.000 0.884 209 R HN 0.163 nan 8.270 nan 0.000 0.447 210 L N -0.182 121.136 121.223 0.158 0.000 2.217 210 L HA -0.037 4.301 4.340 -0.002 0.000 0.211 210 L C 2.503 179.524 176.870 0.250 0.000 1.107 210 L CA 0.706 55.657 54.840 0.184 0.000 0.783 210 L CB -0.506 41.584 42.059 0.052 0.000 0.919 210 L HN 0.231 nan 8.230 nan 0.000 0.442 211 A N 1.372 124.280 122.820 0.146 0.000 1.873 211 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 211 A C -0.096 177.523 177.584 0.059 0.000 1.193 211 A CA 1.999 54.086 52.037 0.082 0.000 0.629 211 A CB -1.881 17.144 19.000 0.042 0.000 0.826 211 A HN 0.322 nan 8.150 nan 0.000 0.447 212 P HA -0.003 nan 4.420 nan 0.000 0.242 212 P C 0.552 177.729 177.300 -0.206 0.000 1.197 212 P CA 0.380 63.418 63.100 -0.103 0.000 0.765 212 P CB -0.280 31.314 31.700 -0.176 0.000 0.936 213 F N 0.804 120.725 119.950 -0.048 0.000 2.722 213 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 213 F C 0.698 176.450 175.800 -0.080 0.000 1.175 213 F CA 0.819 58.784 58.000 -0.058 0.000 1.462 213 F CB -0.926 38.041 39.000 -0.055 0.000 1.111 213 F HN -0.066 nan 8.300 nan 0.000 0.592 214 D N -0.310 120.105 120.400 0.025 0.000 2.907 214 D HA -0.140 4.498 4.640 -0.002 0.000 0.226 214 D C -0.118 176.094 176.300 -0.148 0.000 1.141 214 D CA 0.837 54.797 54.000 -0.067 0.000 0.779 214 D CB -1.550 39.205 40.800 -0.075 0.000 1.095 214 D HN 0.189 nan 8.370 nan 0.000 0.430 215 V N -2.297 117.562 119.914 -0.092 0.000 3.036 215 V HA 0.550 4.669 4.120 -0.002 0.000 0.308 215 V C 0.687 176.624 176.094 -0.262 0.000 1.070 215 V CA -0.505 61.701 62.300 -0.157 0.000 1.056 215 V CB 1.312 33.120 31.823 -0.024 0.000 1.084 215 V HN 0.125 nan 8.190 nan 0.000 0.471 216 H N 2.044 121.054 119.070 -0.100 0.000 2.604 216 H HA 0.614 5.168 4.556 -0.003 0.000 0.306 216 H C -0.387 175.007 175.328 0.111 0.000 1.075 216 H CA -0.244 55.762 56.048 -0.070 0.000 1.357 216 H CB 0.936 30.530 29.762 -0.279 0.000 1.426 216 H HN 0.566 nan 8.280 nan 0.000 0.470 217 L N 4.713 126.029 121.223 0.155 0.000 2.289 217 L HA 0.364 4.702 4.340 -0.002 0.000 0.285 217 L C 0.118 177.050 176.870 0.103 0.000 1.049 217 L CA -0.455 54.493 54.840 0.180 0.000 0.804 217 L CB 0.752 42.875 42.059 0.108 0.000 1.195 217 L HN 0.660 nan 8.230 nan 0.000 0.428 218 H N 2.562 121.799 119.070 0.278 0.000 2.747 218 H HA 0.547 5.102 4.556 -0.001 0.000 0.371 218 H C -1.400 174.178 175.328 0.417 0.000 1.161 218 H CA -0.537 55.730 56.048 0.365 0.000 1.167 218 H CB 2.774 32.707 29.762 0.285 0.000 1.732 218 H HN 0.545 nan 8.280 nan 0.000 0.544 219 Y N -1.088 119.413 120.300 0.335 0.000 2.638 219 Y HA 0.563 5.111 4.550 -0.002 0.000 0.335 219 Y C -1.260 174.735 175.900 0.159 0.000 1.155 219 Y CA -0.995 57.246 58.100 0.235 0.000 1.046 219 Y CB 1.679 40.279 38.460 0.234 0.000 1.303 219 Y HN 0.587 nan 8.280 nan 0.000 0.460 220 T N 1.428 115.910 114.554 -0.121 0.000 2.900 220 T HA 0.634 4.983 4.350 -0.002 0.000 0.303 220 T C -2.118 172.564 174.700 -0.030 0.000 1.142 220 T CA -0.158 61.675 62.100 -0.445 0.000 1.007 220 T CB 1.766 70.345 68.868 -0.481 0.000 1.156 220 T HN 0.933 nan 8.240 nan 0.000 0.490 221 D N 0.094 120.526 120.400 0.053 0.000 2.713 221 D HA 0.358 4.997 4.640 -0.002 0.000 0.306 221 D C 0.764 177.183 176.300 0.198 0.000 1.299 221 D CA -0.654 53.485 54.000 0.231 0.000 0.823 221 D CB 1.573 42.633 40.800 0.432 0.000 1.353 221 D HN 0.466 nan 8.370 nan 0.000 0.447 222 R N -0.763 119.801 120.500 0.106 0.000 2.096 222 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 222 R C 0.328 176.450 176.300 -0.296 0.000 1.127 222 R CA 1.387 57.415 56.100 -0.120 0.000 0.968 222 R CB 0.132 30.321 30.300 -0.184 0.000 0.861 222 R HN 0.380 nan 8.270 nan 0.000 0.440 223 H N -1.190 118.017 119.070 0.228 0.000 2.928 223 H HA 0.335 4.890 4.556 -0.002 0.000 0.371 223 H C -0.474 174.864 175.328 0.016 0.000 1.186 223 H CA -0.930 55.178 56.048 0.099 0.000 1.134 223 H CB 1.272 31.058 29.762 0.040 0.000 1.824 223 H HN -0.018 nan 8.280 nan 0.000 0.554 224 R N 0.625 120.986 120.500 -0.232 0.000 2.615 224 R HA 0.299 4.638 4.340 -0.002 0.000 0.270 224 R C 0.292 176.610 176.300 0.030 0.000 1.081 224 R CA -0.589 55.286 56.100 -0.375 0.000 1.154 224 R CB 0.853 30.689 30.300 -0.773 0.000 1.063 224 R HN 0.297 nan 8.270 nan 0.000 0.519 225 L N 2.052 123.370 121.223 0.158 0.000 2.475 225 L HA 0.259 4.597 4.340 -0.002 0.000 0.253 225 L C -1.839 175.026 176.870 -0.008 0.000 1.198 225 L CA -1.898 52.971 54.840 0.047 0.000 0.814 225 L CB 0.250 42.272 42.059 -0.061 0.000 1.134 225 L HN 0.312 nan 8.230 nan 0.000 0.478 226 P HA -0.048 nan 4.420 nan 0.000 0.266 226 P C 0.248 177.532 177.300 -0.028 0.000 1.193 226 P CA 0.130 63.214 63.100 -0.026 0.000 0.770 226 P CB 0.487 32.177 31.700 -0.017 0.000 0.836 227 E N 1.379 121.560 120.200 -0.032 0.000 2.097 227 E HA -0.236 4.112 4.350 -0.002 0.000 0.196 227 E C 1.723 178.315 176.600 -0.014 0.000 1.000 227 E CA 1.981 58.367 56.400 -0.025 0.000 0.804 227 E CB -0.120 29.564 29.700 -0.027 0.000 0.740 227 E HN 0.555 nan 8.360 nan 0.000 0.454 228 S N -0.213 115.479 115.700 -0.014 0.000 2.370 228 S HA -0.165 4.303 4.470 -0.002 0.000 0.226 228 S C 2.105 176.699 174.600 -0.010 0.000 1.033 228 S CA 1.437 59.632 58.200 -0.009 0.000 1.011 228 S CB -0.658 62.538 63.200 -0.007 0.000 0.852 228 S HN 0.127 nan 8.310 nan 0.000 0.457 229 V N 2.647 122.551 119.914 -0.017 0.000 2.307 229 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 229 V C 2.780 178.853 176.094 -0.035 0.000 1.045 229 V CA 2.096 64.380 62.300 -0.027 0.000 1.024 229 V CB -0.965 30.833 31.823 -0.042 0.000 0.651 229 V HN 0.539 nan 8.190 nan 0.000 0.449 230 E N 0.156 120.338 120.200 -0.029 0.000 2.118 230 E HA -0.280 4.069 4.350 -0.002 0.000 0.195 230 E C 2.269 178.876 176.600 0.012 0.000 0.992 230 E CA 1.434 57.834 56.400 0.000 0.000 0.804 230 E CB -0.188 29.543 29.700 0.052 0.000 0.741 230 E HN 0.573 nan 8.360 nan 0.000 0.458 231 K N 0.809 121.212 120.400 0.006 0.000 2.025 231 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 231 K C 2.228 178.831 176.600 0.005 0.000 1.049 231 K CA 1.560 57.852 56.287 0.008 0.000 0.933 231 K CB -0.076 32.426 32.500 0.004 0.000 0.714 231 K HN 0.224 nan 8.250 nan 0.000 0.438 232 E N 0.982 121.182 120.200 -0.000 0.000 2.153 232 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 232 E C 1.395 177.996 176.600 0.002 0.000 0.988 232 E CA 1.141 57.542 56.400 0.001 0.000 0.811 232 E CB -0.225 29.475 29.700 0.001 0.000 0.746 232 E HN 0.262 nan 8.360 nan 0.000 0.466 233 L N 0.486 121.708 121.223 -0.001 0.000 2.628 233 L HA 0.215 4.554 4.340 -0.002 0.000 0.229 233 L C -0.331 176.547 176.870 0.013 0.000 1.137 233 L CA -0.193 54.648 54.840 0.002 0.000 0.909 233 L CB -0.637 41.415 42.059 -0.011 0.000 1.137 233 L HN 0.058 nan 8.230 nan 0.000 0.470 234 N N 0.648 119.359 118.700 0.018 0.000 2.714 234 N HA -0.188 4.550 4.740 -0.002 0.000 0.252 234 N C -0.503 175.031 175.510 0.041 0.000 1.014 234 N CA 0.340 53.409 53.050 0.030 0.000 0.735 234 N CB -1.288 37.219 38.487 0.033 0.000 0.924 234 N HN 0.296 nan 8.380 nan 0.000 0.540 235 L N -0.129 121.128 121.223 0.057 0.000 2.397 235 L HA 0.297 4.636 4.340 -0.002 0.000 0.271 235 L C 0.793 177.748 176.870 0.141 0.000 1.148 235 L CA -0.050 54.857 54.840 0.111 0.000 0.825 235 L CB 0.855 42.996 42.059 0.137 0.000 1.117 235 L HN 0.089 nan 8.230 nan 0.000 0.456 236 T N 1.929 116.535 114.554 0.087 0.000 2.771 236 T HA 0.191 4.539 4.350 -0.002 0.000 0.281 236 T C -0.496 174.299 174.700 0.159 0.000 0.982 236 T CA -0.363 61.747 62.100 0.016 0.000 0.978 236 T CB 0.890 69.619 68.868 -0.231 0.000 0.930 236 T HN 0.489 nan 8.240 nan 0.000 0.447 237 W N 5.581 126.796 121.300 -0.142 0.000 2.376 237 W HA 0.329 4.988 4.660 -0.001 0.000 0.322 237 W C -1.088 175.142 176.519 -0.482 0.000 1.160 237 W CA -0.483 56.678 57.345 -0.306 0.000 1.218 237 W CB 0.574 29.896 29.460 -0.229 0.000 1.205 237 W HN 0.618 nan 8.180 nan 0.000 0.559 238 H N 4.127 122.561 119.070 -1.060 0.000 2.589 238 H HA 0.287 4.842 4.556 -0.002 0.000 0.351 238 H C 0.749 175.103 175.328 -1.623 0.000 1.074 238 H CA 0.075 55.518 56.048 -1.009 0.000 1.203 238 H CB 2.106 31.534 29.762 -0.557 0.000 1.558 238 H HN 0.606 nan 8.280 nan 0.000 0.522 239 A N 3.084 125.278 122.820 -1.044 0.000 1.933 239 A HA -0.087 4.231 4.320 -0.002 0.000 0.218 239 A C 1.132 178.419 177.584 -0.496 0.000 1.175 239 A CA 1.776 53.403 52.037 -0.683 0.000 0.628 239 A CB -0.243 18.626 19.000 -0.219 0.000 0.814 239 A HN 0.701 nan 8.150 nan 0.000 0.444 240 T N -4.915 109.390 114.554 -0.416 0.000 2.907 240 T HA 0.557 4.905 4.350 -0.002 0.000 0.292 240 T C 0.575 175.020 174.700 -0.425 0.000 1.043 240 T CA -0.666 61.234 62.100 -0.332 0.000 1.003 240 T CB 1.618 70.344 68.868 -0.238 0.000 1.084 240 T HN 0.298 nan 8.240 nan 0.000 0.483 241 R N 0.829 121.071 120.500 -0.431 0.000 2.113 241 R HA -0.188 4.151 4.340 -0.002 0.000 0.244 241 R C 1.836 177.417 176.300 -1.198 0.000 1.142 241 R CA 2.169 57.836 56.100 -0.721 0.000 0.953 241 R CB -0.499 29.521 30.300 -0.465 0.000 0.860 241 R HN 0.706 nan 8.270 nan 0.000 0.438 242 E N 0.516 120.294 120.200 -0.703 0.000 2.153 242 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 242 E C 1.514 177.872 176.600 -0.404 0.000 0.988 242 E CA 1.350 57.462 56.400 -0.480 0.000 0.811 242 E CB -0.208 29.383 29.700 -0.182 0.000 0.746 242 E HN 0.315 nan 8.360 nan 0.000 0.466 243 D N -0.417 119.760 120.400 -0.371 0.000 2.178 243 D HA -0.106 4.532 4.640 -0.002 0.000 0.202 243 D C 1.764 177.822 176.300 -0.404 0.000 0.974 243 D CA 0.895 54.733 54.000 -0.270 0.000 0.841 243 D CB 0.065 40.764 40.800 -0.168 0.000 0.953 243 D HN 0.127 nan 8.370 nan 0.000 0.478 244 M N -1.128 118.062 119.600 -0.684 0.000 2.248 244 M HA -0.121 4.357 4.480 -0.002 0.000 0.265 244 M C 1.389 177.288 176.300 -0.669 0.000 1.079 244 M CA 0.797 55.504 55.300 -0.988 0.000 1.150 244 M CB -0.052 32.048 32.600 -0.835 0.000 1.366 244 M HN 0.034 nan 8.290 nan 0.000 0.433 245 Y N 0.321 120.272 120.300 -0.581 0.000 2.102 245 Y HA -0.176 4.373 4.550 -0.002 0.000 0.280 245 Y C -0.548 174.969 175.900 -0.638 0.000 1.178 245 Y CA 1.403 59.032 58.100 -0.785 0.000 1.146 245 Y CB -2.754 35.038 38.460 -1.113 0.000 0.968 245 Y HN 0.296 nan 8.280 nan 0.000 0.504 246 P HA -0.139 nan 4.420 nan 0.000 0.219 246 P C 1.582 178.731 177.300 -0.251 0.000 1.146 246 P CA 2.031 64.993 63.100 -0.230 0.000 0.808 246 P CB -0.115 31.485 31.700 -0.167 0.000 0.779 247 V N -5.434 114.280 119.914 -0.334 0.000 3.649 247 V HA 0.137 4.256 4.120 -0.002 0.000 0.275 247 V C 0.586 176.419 176.094 -0.435 0.000 1.281 247 V CA -0.104 61.959 62.300 -0.396 0.000 1.143 247 V CB -1.479 30.096 31.823 -0.414 0.000 0.892 247 V HN -0.051 nan 8.190 nan 0.000 0.441 248 C N 1.992 121.086 119.300 -0.343 0.000 2.350 248 C HA 0.429 4.887 4.460 -0.002 0.000 0.348 248 C C 1.583 176.534 174.990 -0.066 0.000 1.260 248 C CA -0.352 58.540 59.018 -0.211 0.000 1.966 248 C CB 0.911 28.527 27.740 -0.208 0.000 2.380 248 C HN 0.537 nan 8.230 nan 0.000 0.535 249 D N 0.939 121.370 120.400 0.052 0.000 2.194 249 D HA -0.005 4.634 4.640 -0.002 0.000 0.204 249 D C 0.272 176.677 176.300 0.176 0.000 0.964 249 D CA 1.428 55.486 54.000 0.097 0.000 0.846 249 D CB 0.349 41.227 40.800 0.130 0.000 0.962 249 D HN 0.334 nan 8.370 nan 0.000 0.490 250 V N 1.137 121.135 119.914 0.140 0.000 2.709 250 V HA 0.354 4.473 4.120 -0.002 0.000 0.308 250 V C -0.247 175.911 176.094 0.106 0.000 1.062 250 V CA -0.780 61.612 62.300 0.154 0.000 0.901 250 V CB 2.923 34.794 31.823 0.081 0.000 1.003 250 V HN -0.260 nan 8.190 nan 0.000 0.425 251 V N 2.822 122.813 119.914 0.128 0.000 2.588 251 V HA 0.670 4.789 4.120 -0.002 0.000 0.304 251 V C -0.161 175.992 176.094 0.099 0.000 1.042 251 V CA -0.353 62.023 62.300 0.126 0.000 0.877 251 V CB 2.236 34.170 31.823 0.185 0.000 0.996 251 V HN 0.949 nan 8.190 nan 0.000 0.425 252 T N 5.861 120.468 114.554 0.088 0.000 2.841 252 T HA 0.689 5.037 4.350 -0.002 0.000 0.283 252 T C -0.984 173.765 174.700 0.082 0.000 1.000 252 T CA -0.435 61.697 62.100 0.053 0.000 0.977 252 T CB 0.826 69.713 68.868 0.032 0.000 0.979 252 T HN 0.453 nan 8.240 nan 0.000 0.446 253 L N 5.523 126.784 121.223 0.064 0.000 2.265 253 L HA 0.538 4.876 4.340 -0.002 0.000 0.289 253 L C 0.558 177.469 176.870 0.068 0.000 1.033 253 L CA -0.679 54.211 54.840 0.084 0.000 0.814 253 L CB 0.913 43.022 42.059 0.084 0.000 1.203 253 L HN 0.657 nan 8.230 nan 0.000 0.423 254 N N 2.457 121.202 118.700 0.075 0.000 2.451 254 N HA 0.147 4.886 4.740 -0.002 0.000 0.271 254 N C -0.490 175.053 175.510 0.054 0.000 1.410 254 N CA -0.179 52.910 53.050 0.065 0.000 0.884 254 N CB 1.112 39.642 38.487 0.072 0.000 1.332 254 N HN 0.605 nan 8.380 nan 0.000 0.498 255 C N -0.580 118.745 119.300 0.040 0.000 2.486 255 C HA 0.782 5.241 4.460 -0.002 0.000 0.348 255 C C -2.438 172.521 174.990 -0.051 0.000 1.203 255 C CA -1.944 57.079 59.018 0.007 0.000 1.911 255 C CB 1.404 29.152 27.740 0.014 0.000 2.340 255 C HN 0.069 nan 8.230 nan 0.000 0.511 256 P HA 0.344 nan 4.420 nan 0.000 0.275 256 P C -0.755 176.320 177.300 -0.375 0.000 1.228 256 P CA -0.279 62.664 63.100 -0.262 0.000 0.786 256 P CB 0.337 31.791 31.700 -0.410 0.000 0.927 257 L N 3.995 125.090 121.223 -0.213 0.000 2.290 257 L HA 0.305 4.643 4.340 -0.002 0.000 0.284 257 L C -0.360 176.465 176.870 -0.075 0.000 1.078 257 L CA 0.263 55.030 54.840 -0.121 0.000 0.815 257 L CB -0.489 41.567 42.059 -0.004 0.000 1.162 257 L HN 0.441 nan 8.230 nan 0.000 0.435 258 H N 4.488 123.576 119.070 0.031 0.000 2.908 258 H HA 0.409 4.964 4.556 -0.002 0.000 0.350 258 H C -1.811 173.520 175.328 0.005 0.000 1.217 258 H CA -1.668 54.392 56.048 0.019 0.000 1.168 258 H CB 1.417 31.192 29.762 0.022 0.000 1.891 258 H HN 0.397 nan 8.280 nan 0.000 0.566 259 P HA -0.233 nan 4.420 nan 0.000 0.216 259 P C 1.152 178.482 177.300 0.050 0.000 1.150 259 P CA 1.572 64.701 63.100 0.049 0.000 0.837 259 P CB 0.432 32.143 31.700 0.018 0.000 0.786 260 E N 0.526 120.777 120.200 0.086 0.000 2.299 260 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 260 E C 1.240 177.892 176.600 0.087 0.000 0.998 260 E CA 1.475 57.920 56.400 0.075 0.000 0.851 260 E CB -0.325 29.419 29.700 0.073 0.000 0.795 260 E HN 0.277 nan 8.360 nan 0.000 0.492 261 T N -1.865 112.752 114.554 0.105 0.000 3.086 261 T HA 0.138 4.487 4.350 -0.002 0.000 0.250 261 T C 0.698 175.445 174.700 0.078 0.000 1.074 261 T CA -0.378 61.769 62.100 0.079 0.000 0.988 261 T CB 0.128 69.017 68.868 0.036 0.000 0.988 261 T HN 0.067 nan 8.240 nan 0.000 0.530 262 E N 1.180 121.418 120.200 0.064 0.000 2.376 262 E HA -0.001 4.347 4.350 -0.002 0.000 0.266 262 E C -0.198 176.490 176.600 0.146 0.000 1.009 262 E CA -0.227 56.210 56.400 0.061 0.000 0.902 262 E CB 0.103 29.776 29.700 -0.045 0.000 0.972 262 E HN 0.423 nan 8.360 nan 0.000 0.439 263 H N 1.723 120.780 119.070 -0.021 0.000 2.822 263 H HA -0.244 4.310 4.556 -0.002 0.000 0.295 263 H C 1.185 176.525 175.328 0.020 0.000 1.151 263 H CA 1.351 57.394 56.048 -0.009 0.000 1.151 263 H CB -1.881 27.861 29.762 -0.033 0.000 1.343 263 H HN 0.695 nan 8.280 nan 0.000 0.382 264 M N -2.377 117.305 119.600 0.137 0.000 2.346 264 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 264 M C 0.232 176.601 176.300 0.116 0.000 1.064 264 M CA 1.642 57.020 55.300 0.129 0.000 1.083 264 M CB 0.373 33.058 32.600 0.141 0.000 1.399 264 M HN 0.046 nan 8.290 nan 0.000 0.435 265 I N 3.266 123.865 120.570 0.048 0.000 2.330 265 I HA 0.366 4.535 4.170 -0.002 0.000 0.286 265 I C -0.917 175.140 176.117 -0.100 0.000 1.025 265 I CA -0.511 60.758 61.300 -0.052 0.000 1.197 265 I CB 0.038 37.972 38.000 -0.109 0.000 1.358 265 I HN 0.439 nan 8.210 nan 0.000 0.467 266 N N 2.645 121.295 118.700 -0.082 0.000 3.204 266 N HA 0.307 5.045 4.740 -0.002 0.000 0.285 266 N C 0.027 175.492 175.510 -0.075 0.000 1.536 266 N CA -0.769 52.234 53.050 -0.078 0.000 0.832 266 N CB 0.537 39.022 38.487 -0.002 0.000 1.645 266 N HN 0.155 nan 8.380 nan 0.000 0.586 267 D N -0.642 119.727 120.400 -0.052 0.000 2.190 267 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 267 D C 0.976 177.260 176.300 -0.027 0.000 0.992 267 D CA 1.231 55.202 54.000 -0.048 0.000 0.854 267 D CB 0.198 40.979 40.800 -0.031 0.000 0.936 267 D HN 0.464 nan 8.370 nan 0.000 0.462 268 E N -0.307 119.892 120.200 -0.002 0.000 2.102 268 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 268 E C 2.372 179.002 176.600 0.050 0.000 0.971 268 E CA 1.154 57.566 56.400 0.021 0.000 0.821 268 E CB -0.152 29.566 29.700 0.030 0.000 0.777 268 E HN 0.440 nan 8.360 nan 0.000 0.460 269 T N 0.218 114.812 114.554 0.066 0.000 2.867 269 T HA -0.040 4.308 4.350 -0.002 0.000 0.268 269 T C 2.191 176.994 174.700 0.172 0.000 1.057 269 T CA 0.525 62.715 62.100 0.151 0.000 1.136 269 T CB -0.426 68.558 68.868 0.193 0.000 0.874 269 T HN 0.023 nan 8.240 nan 0.000 0.466 270 L N 0.486 121.692 121.223 -0.027 0.000 2.187 270 L HA -0.077 4.262 4.340 -0.002 0.000 0.213 270 L C 2.660 179.548 176.870 0.031 0.000 1.100 270 L CA 0.981 55.711 54.840 -0.183 0.000 0.765 270 L CB -0.444 41.431 42.059 -0.307 0.000 0.904 270 L HN 0.199 nan 8.230 nan 0.000 0.437 271 K N 0.226 120.661 120.400 0.059 0.000 2.280 271 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 271 K C 1.885 178.556 176.600 0.119 0.000 1.047 271 K CA 1.031 57.359 56.287 0.068 0.000 0.942 271 K CB -0.325 32.197 32.500 0.037 0.000 0.739 271 K HN 0.398 nan 8.250 nan 0.000 0.457 272 L N 0.062 121.403 121.223 0.196 0.000 2.465 272 L HA 0.010 4.349 4.340 -0.002 0.000 0.224 272 L C 0.563 177.482 176.870 0.083 0.000 1.145 272 L CA 0.081 55.005 54.840 0.139 0.000 0.834 272 L CB -0.300 41.864 42.059 0.176 0.000 0.944 272 L HN -0.081 nan 8.230 nan 0.000 0.451 273 F N 0.554 120.469 119.950 -0.059 0.000 2.389 273 F HA 0.197 4.723 4.527 -0.002 0.000 0.337 273 F C 1.027 176.773 175.800 -0.090 0.000 1.112 273 F CA -0.523 57.422 58.000 -0.092 0.000 1.192 273 F CB 0.371 39.277 39.000 -0.157 0.000 1.185 273 F HN -0.218 nan 8.300 nan 0.000 0.552 274 K N 2.130 122.545 120.400 0.027 0.000 2.436 274 K HA 0.064 4.383 4.320 -0.002 0.000 0.275 274 K C 0.374 176.963 176.600 -0.018 0.000 0.999 274 K CA -0.326 55.947 56.287 -0.023 0.000 0.980 274 K CB 0.467 32.925 32.500 -0.070 0.000 0.919 274 K HN 0.560 nan 8.250 nan 0.000 0.484 275 R N 1.508 121.982 120.500 -0.043 0.000 2.585 275 R HA -0.049 4.290 4.340 -0.002 0.000 0.275 275 R C 0.503 176.726 176.300 -0.130 0.000 1.018 275 R CA 1.415 57.475 56.100 -0.066 0.000 1.072 275 R CB 0.012 30.279 30.300 -0.054 0.000 0.953 275 R HN 0.932 nan 8.270 nan 0.000 0.419 276 G N 2.046 110.739 108.800 -0.178 0.000 2.143 276 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 276 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 276 G C 0.152 174.742 174.900 -0.517 0.000 0.991 276 G CA 0.152 45.053 45.100 -0.332 0.000 0.689 276 G HN 0.926 nan 8.290 nan 0.000 0.522 277 A N -0.771 121.863 122.820 -0.311 0.000 2.448 277 A HA 0.632 4.951 4.320 -0.002 0.000 0.239 277 A C -0.046 177.272 177.584 -0.445 0.000 1.080 277 A CA 0.278 52.181 52.037 -0.223 0.000 0.779 277 A CB 0.328 19.395 19.000 0.112 0.000 1.026 277 A HN 0.805 nan 8.150 nan 0.000 0.499 278 Y N -0.247 120.054 120.300 0.002 0.000 2.429 278 Y HA 0.624 5.173 4.550 -0.002 0.000 0.342 278 Y C 0.140 176.028 175.900 -0.019 0.000 1.004 278 Y CA -0.491 57.593 58.100 -0.026 0.000 1.075 278 Y CB 1.712 40.143 38.460 -0.049 0.000 1.214 278 Y HN 0.444 nan 8.280 nan 0.000 0.455 279 I N 3.245 123.852 120.570 0.061 0.000 2.465 279 I HA 0.483 4.652 4.170 -0.002 0.000 0.291 279 I C -1.168 174.775 176.117 -0.290 0.000 1.014 279 I CA -1.027 60.244 61.300 -0.049 0.000 1.093 279 I CB 1.852 39.840 38.000 -0.020 0.000 1.267 279 I HN 0.253 nan 8.210 nan 0.000 0.431 280 V N 5.077 124.857 119.914 -0.224 0.000 2.495 280 V HA 0.459 4.578 4.120 -0.002 0.000 0.298 280 V C -0.545 175.399 176.094 -0.250 0.000 1.031 280 V CA -0.592 61.521 62.300 -0.312 0.000 0.871 280 V CB 1.980 33.702 31.823 -0.168 0.000 0.988 280 V HN 0.725 nan 8.190 nan 0.000 0.432 281 N N 2.320 120.825 118.700 -0.325 0.000 2.581 281 N HA 0.277 5.015 4.740 -0.002 0.000 0.279 281 N C 0.204 175.683 175.510 -0.051 0.000 1.124 281 N CA -0.009 52.960 53.050 -0.134 0.000 0.833 281 N CB 1.888 40.334 38.487 -0.070 0.000 1.338 281 N HN 0.696 nan 8.380 nan 0.000 0.533 282 T N -0.261 114.304 114.554 0.019 0.000 3.129 282 T HA 0.442 4.790 4.350 -0.002 0.000 0.267 282 T C 1.151 175.907 174.700 0.095 0.000 1.018 282 T CA 0.261 62.410 62.100 0.082 0.000 0.903 282 T CB 0.485 69.423 68.868 0.117 0.000 1.067 282 T HN 0.301 nan 8.240 nan 0.000 0.549 283 A N 2.624 125.486 122.820 0.071 0.000 1.991 283 A HA 0.505 4.824 4.320 -0.002 0.000 0.217 283 A C 0.895 178.516 177.584 0.062 0.000 1.487 283 A CA 0.155 52.231 52.037 0.065 0.000 0.603 283 A CB 0.181 19.213 19.000 0.053 0.000 1.112 283 A HN 0.388 nan 8.150 nan 0.000 0.492 284 R N -1.665 118.878 120.500 0.072 0.000 2.673 284 R HA 0.390 4.728 4.340 -0.002 0.000 0.281 284 R C 0.957 177.345 176.300 0.146 0.000 0.991 284 R CA 0.074 56.223 56.100 0.082 0.000 0.896 284 R CB 1.073 31.413 30.300 0.066 0.000 1.201 284 R HN 0.458 nan 8.270 nan 0.000 0.457 285 G N 1.527 110.438 108.800 0.186 0.000 2.469 285 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 285 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 285 G C 1.117 176.166 174.900 0.249 0.000 1.150 285 G CA 0.667 45.938 45.100 0.286 0.000 0.763 285 G HN 0.452 nan 8.290 nan 0.000 0.561 286 K N -0.038 120.461 120.400 0.164 0.000 2.525 286 K HA 0.259 4.578 4.320 -0.002 0.000 0.192 286 K C 2.234 178.920 176.600 0.144 0.000 1.029 286 K CA -0.185 56.156 56.287 0.089 0.000 1.029 286 K CB -0.169 32.255 32.500 -0.126 0.000 0.814 286 K HN 0.283 nan 8.250 nan 0.000 0.503 287 L N 0.174 121.475 121.223 0.130 0.000 2.263 287 L HA -0.190 4.149 4.340 -0.002 0.000 0.216 287 L C 0.528 177.460 176.870 0.103 0.000 1.111 287 L CA 0.398 55.309 54.840 0.117 0.000 0.773 287 L CB -0.341 41.784 42.059 0.110 0.000 0.906 287 L HN 0.219 nan 8.230 nan 0.000 0.439 288 C N -0.444 118.915 119.300 0.099 0.000 2.455 288 C HA 0.255 4.714 4.460 -0.002 0.000 0.320 288 C C 0.337 175.183 174.990 -0.240 0.000 1.226 288 C CA -1.470 57.553 59.018 0.009 0.000 1.569 288 C CB 1.699 29.547 27.740 0.180 0.000 2.200 288 C HN 0.173 nan 8.230 nan 0.000 0.491 289 D N 2.116 122.207 120.400 -0.515 0.000 2.363 289 D HA -0.004 4.634 4.640 -0.002 0.000 0.263 289 D C 1.326 177.506 176.300 -0.199 0.000 1.258 289 D CA 0.391 53.964 54.000 -0.712 0.000 0.907 289 D CB 0.528 41.062 40.800 -0.444 0.000 1.107 289 D HN 0.589 nan 8.370 nan 0.000 0.495 290 R N 3.388 123.797 120.500 -0.152 0.000 2.096 290 R HA -0.178 4.160 4.340 -0.002 0.000 0.240 290 R C 0.651 177.020 176.300 0.116 0.000 1.139 290 R CA 1.550 57.620 56.100 -0.049 0.000 0.952 290 R CB 0.174 30.268 30.300 -0.343 0.000 0.854 290 R HN 0.467 nan 8.270 nan 0.000 0.436 291 D N -0.162 120.230 120.400 -0.013 0.000 2.234 291 D HA -0.017 4.622 4.640 -0.002 0.000 0.205 291 D C 1.656 177.951 176.300 -0.008 0.000 0.962 291 D CA 1.012 55.014 54.000 0.003 0.000 0.855 291 D CB -0.053 40.731 40.800 -0.026 0.000 0.951 291 D HN 0.371 nan 8.370 nan 0.000 0.500 292 A N 0.718 123.512 122.820 -0.043 0.000 1.933 292 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 292 A C 2.451 179.965 177.584 -0.116 0.000 1.175 292 A CA 1.078 53.067 52.037 -0.081 0.000 0.628 292 A CB -0.572 18.363 19.000 -0.110 0.000 0.814 292 A HN 0.146 nan 8.150 nan 0.000 0.444 293 V N -0.456 119.386 119.914 -0.120 0.000 2.379 293 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 293 V C 3.033 179.004 176.094 -0.205 0.000 1.044 293 V CA 1.644 63.778 62.300 -0.276 0.000 1.036 293 V CB -1.088 30.378 31.823 -0.595 0.000 0.664 293 V HN 0.602 nan 8.190 nan 0.000 0.453 294 A N 0.031 122.820 122.820 -0.052 0.000 1.908 294 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 294 A C 2.375 179.939 177.584 -0.033 0.000 1.181 294 A CA 1.910 53.942 52.037 -0.008 0.000 0.627 294 A CB -0.497 18.557 19.000 0.090 0.000 0.818 294 A HN 0.490 nan 8.150 nan 0.000 0.445 295 R N -0.729 119.747 120.500 -0.039 0.000 2.070 295 R HA -0.117 4.222 4.340 -0.002 0.000 0.233 295 R C 2.540 178.806 176.300 -0.057 0.000 1.137 295 R CA 1.320 57.395 56.100 -0.042 0.000 0.945 295 R CB -0.575 29.699 30.300 -0.042 0.000 0.845 295 R HN 0.509 nan 8.270 nan 0.000 0.430 296 A N 1.113 123.875 122.820 -0.095 0.000 1.986 296 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 296 A C 2.163 179.702 177.584 -0.075 0.000 1.171 296 A CA 1.372 53.343 52.037 -0.111 0.000 0.640 296 A CB -0.516 18.369 19.000 -0.191 0.000 0.811 296 A HN 0.205 nan 8.150 nan 0.000 0.451 297 L N -0.984 120.203 121.223 -0.061 0.000 2.131 297 L HA -0.088 4.251 4.340 -0.002 0.000 0.206 297 L C 2.533 179.429 176.870 0.043 0.000 1.087 297 L CA 0.861 55.709 54.840 0.013 0.000 0.767 297 L CB -0.432 41.635 42.059 0.013 0.000 0.917 297 L HN 0.289 nan 8.230 nan 0.000 0.441 298 E N 0.011 120.214 120.200 0.006 0.000 2.110 298 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 298 E C 2.399 179.011 176.600 0.020 0.000 0.988 298 E CA 1.624 58.029 56.400 0.010 0.000 0.804 298 E CB -0.206 29.491 29.700 -0.005 0.000 0.745 298 E HN 0.470 nan 8.360 nan 0.000 0.458 299 S N -0.603 115.100 115.700 0.005 0.000 2.428 299 S HA 0.013 4.481 4.470 -0.002 0.000 0.230 299 S C 1.702 176.311 174.600 0.015 0.000 1.014 299 S CA 1.405 59.607 58.200 0.003 0.000 0.957 299 S CB 0.021 63.210 63.200 -0.017 0.000 0.784 299 S HN 0.343 nan 8.310 nan 0.000 0.499 300 G N 1.209 110.024 108.800 0.025 0.000 2.176 300 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.253 300 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.253 300 G C 0.801 175.681 174.900 -0.033 0.000 0.979 300 G CA 0.623 45.736 45.100 0.022 0.000 0.641 300 G HN 0.632 nan 8.290 nan 0.000 0.530 301 R N -0.218 120.252 120.500 -0.051 0.000 2.096 301 R HA 0.211 4.550 4.340 -0.002 0.000 0.235 301 R C 1.150 177.377 176.300 -0.121 0.000 1.127 301 R CA 1.350 57.403 56.100 -0.078 0.000 0.968 301 R CB -0.165 30.081 30.300 -0.091 0.000 0.861 301 R HN 0.465 nan 8.270 nan 0.000 0.440 302 L N -0.572 120.568 121.223 -0.138 0.000 2.334 302 L HA 0.470 4.809 4.340 -0.002 0.000 0.276 302 L C 0.318 177.085 176.870 -0.171 0.000 1.014 302 L CA -0.482 54.245 54.840 -0.187 0.000 0.815 302 L CB 2.044 44.003 42.059 -0.167 0.000 1.268 302 L HN 0.084 nan 8.230 nan 0.000 0.428 303 A N 2.044 124.641 122.820 -0.371 0.000 2.348 303 A HA 0.618 4.936 4.320 -0.002 0.000 0.224 303 A C 0.626 178.183 177.584 -0.046 0.000 1.227 303 A CA 0.376 52.225 52.037 -0.313 0.000 0.885 303 A CB 0.187 18.779 19.000 -0.679 0.000 0.933 303 A HN 0.801 nan 8.150 nan 0.000 0.506 304 G N -1.567 107.231 108.800 -0.003 0.000 2.633 304 G HA2 0.437 4.396 3.960 -0.002 0.000 0.299 304 G HA3 0.437 4.396 3.960 -0.002 0.000 0.299 304 G C -1.909 173.093 174.900 0.170 0.000 1.501 304 G CA -0.399 44.862 45.100 0.268 0.000 0.887 304 G HN 0.375 nan 8.290 nan 0.000 0.561 305 Y N 0.973 121.258 120.300 -0.025 0.000 2.386 305 Y HA 0.749 5.298 4.550 -0.002 0.000 0.334 305 Y C -0.383 175.399 175.900 -0.196 0.000 1.002 305 Y CA -0.239 57.751 58.100 -0.183 0.000 1.068 305 Y CB 2.022 40.256 38.460 -0.378 0.000 1.203 305 Y HN 1.153 nan 8.280 nan 0.000 0.443 306 A N 3.386 125.727 122.820 -0.798 0.000 2.572 306 A HA 0.981 5.300 4.320 -0.002 0.000 0.295 306 A C -0.782 176.425 177.584 -0.629 0.000 1.072 306 A CA -0.185 51.534 52.037 -0.530 0.000 0.691 306 A CB 1.618 20.479 19.000 -0.232 0.000 1.291 306 A HN 1.496 nan 8.150 nan 0.000 0.404 307 G N -0.332 108.259 108.800 -0.348 0.000 2.430 307 G HA2 0.499 4.457 3.960 -0.002 0.000 0.300 307 G HA3 0.499 4.457 3.960 -0.002 0.000 0.300 307 G C -1.047 173.837 174.900 -0.027 0.000 1.330 307 G CA 0.328 45.315 45.100 -0.188 0.000 0.813 307 G HN 0.976 nan 8.290 nan 0.000 0.487 308 D N -1.467 118.997 120.400 0.107 0.000 2.469 308 D HA 0.178 4.816 4.640 -0.002 0.000 0.215 308 D C 0.792 177.286 176.300 0.323 0.000 1.154 308 D CA 0.354 54.529 54.000 0.293 0.000 0.832 308 D CB 0.479 41.484 40.800 0.342 0.000 1.008 308 D HN 0.793 nan 8.370 nan 0.000 0.506 309 V N -2.788 117.167 119.914 0.069 0.000 2.715 309 V HA 0.895 5.013 4.120 -0.002 0.000 0.310 309 V C -1.397 174.771 176.094 0.122 0.000 1.054 309 V CA -0.796 61.572 62.300 0.114 0.000 0.928 309 V CB 1.509 33.344 31.823 0.020 0.000 1.007 309 V HN 0.033 nan 8.190 nan 0.000 0.437 310 W N 2.444 123.777 121.300 0.055 0.000 3.118 310 W HA 0.740 5.399 4.660 -0.002 0.000 0.328 310 W C -1.287 175.240 176.519 0.015 0.000 1.239 310 W CA -0.904 56.430 57.345 -0.018 0.000 1.176 310 W CB 1.847 31.195 29.460 -0.187 0.000 1.433 310 W HN 0.699 nan 8.180 nan 0.000 0.562 311 F N 5.064 125.047 119.950 0.055 0.000 2.493 311 F HA 0.690 5.216 4.527 -0.002 0.000 0.329 311 F C -2.119 173.738 175.800 0.096 0.000 1.126 311 F CA -2.478 55.556 58.000 0.057 0.000 0.937 311 F CB 1.398 40.413 39.000 0.026 0.000 1.146 311 F HN 0.030 nan 8.300 nan 0.000 0.442 312 P HA 0.273 nan 4.420 nan 0.000 0.302 312 P C -1.799 175.363 177.300 -0.230 0.000 1.307 312 P CA -0.420 62.208 63.100 -0.786 0.000 0.754 312 P CB 1.148 32.297 31.700 -0.918 0.000 1.298 313 Q N -0.590 119.112 119.800 -0.164 0.000 2.271 313 Q HA 0.414 4.753 4.340 -0.002 0.000 0.268 313 Q C -2.415 173.522 176.000 -0.104 0.000 1.021 313 Q CA -1.791 53.962 55.803 -0.085 0.000 0.802 313 Q CB 1.239 29.991 28.738 0.024 0.000 1.282 313 Q HN 0.281 nan 8.270 nan 0.000 0.431 314 P HA 0.059 nan 4.420 nan 0.000 0.266 314 P C -1.149 176.015 177.300 -0.226 0.000 1.193 314 P CA -0.069 62.953 63.100 -0.130 0.000 0.770 314 P CB 0.409 32.089 31.700 -0.034 0.000 0.836 315 A N 4.554 127.122 122.820 -0.420 0.000 2.488 315 A HA 0.382 4.701 4.320 -0.002 0.000 0.249 315 A C -1.706 175.731 177.584 -0.245 0.000 1.083 315 A CA -0.991 50.798 52.037 -0.413 0.000 0.768 315 A CB -0.994 17.414 19.000 -0.988 0.000 1.017 315 A HN 0.458 nan 8.150 nan 0.000 0.496 316 P HA 0.079 nan 4.420 nan 0.000 0.270 316 P C 0.364 177.628 177.300 -0.061 0.000 1.223 316 P CA -0.177 62.874 63.100 -0.082 0.000 0.785 316 P CB 0.627 32.287 31.700 -0.066 0.000 0.923 317 K N 0.566 120.935 120.400 -0.051 0.000 2.173 317 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 317 K C 1.243 177.845 176.600 0.003 0.000 1.046 317 K CA 2.120 58.387 56.287 -0.033 0.000 0.929 317 K CB -0.200 32.285 32.500 -0.025 0.000 0.720 317 K HN 0.617 nan 8.250 nan 0.000 0.453 318 D N -1.426 118.982 120.400 0.013 0.000 2.398 318 D HA -0.087 4.551 4.640 -0.002 0.000 0.210 318 D C 0.170 176.507 176.300 0.063 0.000 1.094 318 D CA -0.222 53.795 54.000 0.029 0.000 0.839 318 D CB -0.436 40.362 40.800 -0.003 0.000 0.963 318 D HN 0.091 nan 8.370 nan 0.000 0.506 319 H N 2.811 121.881 119.070 0.001 0.000 3.209 319 H HA -0.050 4.505 4.556 -0.002 0.000 0.297 319 H C -1.231 174.176 175.328 0.132 0.000 0.936 319 H CA -0.119 55.955 56.048 0.043 0.000 1.392 319 H CB 1.250 31.073 29.762 0.102 0.000 1.349 319 H HN 0.023 nan 8.280 nan 0.000 0.568 320 P HA -0.164 nan 4.420 nan 0.000 0.218 320 P C 1.343 178.930 177.300 0.478 0.000 1.149 320 P CA 1.025 64.248 63.100 0.204 0.000 0.817 320 P CB -0.077 31.669 31.700 0.076 0.000 0.785 321 W N 1.456 123.054 121.300 0.497 0.000 2.392 321 W HA -0.023 4.636 4.660 -0.002 0.000 0.279 321 W C 2.407 179.079 176.519 0.255 0.000 1.225 321 W CA 0.564 58.060 57.345 0.253 0.000 1.233 321 W CB -1.370 28.115 29.460 0.041 0.000 1.122 321 W HN 0.058 nan 8.180 nan 0.000 0.561 322 R N -0.670 120.232 120.500 0.671 0.000 2.159 322 R HA -0.130 4.208 4.340 -0.002 0.000 0.237 322 R C 1.643 178.097 176.300 0.256 0.000 1.131 322 R CA 1.965 58.347 56.100 0.469 0.000 0.982 322 R CB -0.863 29.645 30.300 0.345 0.000 0.868 322 R HN 0.271 nan 8.270 nan 0.000 0.453 323 T N -3.365 111.313 114.554 0.208 0.000 3.130 323 T HA 0.206 4.554 4.350 -0.002 0.000 0.288 323 T C 0.703 175.434 174.700 0.052 0.000 0.936 323 T CA -0.566 61.594 62.100 0.100 0.000 0.897 323 T CB 0.037 68.949 68.868 0.074 0.000 1.178 323 T HN 0.106 nan 8.240 nan 0.000 0.543 324 M N 1.320 120.971 119.600 0.085 0.000 2.250 324 M HA 0.436 4.915 4.480 -0.002 0.000 0.325 324 M C -2.644 173.628 176.300 -0.047 0.000 1.084 324 M CA -1.469 53.846 55.300 0.025 0.000 1.161 324 M CB -0.524 32.105 32.600 0.048 0.000 1.481 324 M HN -0.223 nan 8.290 nan 0.000 0.449 325 P HA 0.092 nan 4.420 nan 0.000 0.272 325 P C -1.130 176.062 177.300 -0.179 0.000 1.223 325 P CA 0.169 63.087 63.100 -0.304 0.000 0.784 325 P CB -0.000 31.449 31.700 -0.417 0.000 0.923 326 Y N -1.849 118.436 120.300 -0.025 0.000 3.721 326 Y HA -0.279 4.270 4.550 -0.002 0.000 0.218 326 Y C 0.677 176.604 175.900 0.045 0.000 1.188 326 Y CA 0.683 58.796 58.100 0.022 0.000 1.607 326 Y CB -3.007 35.489 38.460 0.060 0.000 1.496 326 Y HN 0.489 nan 8.280 nan 0.000 0.626 327 N N 0.053 118.814 118.700 0.102 0.000 2.508 327 N HA 0.628 5.366 4.740 -0.002 0.000 0.285 327 N C 0.779 176.327 175.510 0.063 0.000 1.144 327 N CA -0.134 52.962 53.050 0.077 0.000 0.978 327 N CB 1.949 40.464 38.487 0.046 0.000 1.180 327 N HN 0.236 nan 8.380 nan 0.000 0.484 328 G N 1.054 109.865 108.800 0.019 0.000 4.543 328 G HA2 0.205 4.164 3.960 -0.002 0.000 0.286 328 G HA3 0.205 4.164 3.960 -0.002 0.000 0.286 328 G C -0.145 174.747 174.900 -0.013 0.000 1.112 328 G CA -0.446 44.655 45.100 0.001 0.000 0.870 328 G HN 0.380 nan 8.290 nan 0.000 0.540 329 M N 1.816 121.427 119.600 0.018 0.000 2.245 329 M HA 0.324 4.803 4.480 -0.002 0.000 0.330 329 M C 0.838 177.260 176.300 0.202 0.000 1.098 329 M CA 0.285 55.612 55.300 0.045 0.000 1.172 329 M CB 0.401 33.020 32.600 0.031 0.000 1.467 329 M HN 0.322 nan 8.290 nan 0.000 0.454 330 T N -0.311 114.430 114.554 0.312 0.000 2.901 330 T HA 0.743 5.091 4.350 -0.002 0.000 0.293 330 T C -2.818 172.254 174.700 0.620 0.000 1.084 330 T CA -1.937 60.396 62.100 0.389 0.000 1.008 330 T CB 1.908 70.983 68.868 0.344 0.000 1.170 330 T HN 0.265 nan 8.240 nan 0.000 0.509 331 P HA 0.095 nan 4.420 nan 0.000 0.274 331 P C -0.437 177.128 177.300 0.443 0.000 1.264 331 P CA -0.351 62.950 63.100 0.335 0.000 0.795 331 P CB 0.091 31.839 31.700 0.080 0.000 1.064 332 H N 1.664 120.896 119.070 0.270 0.000 3.205 332 H HA 0.194 4.749 4.556 -0.002 0.000 0.262 332 H C 0.673 176.153 175.328 0.254 0.000 1.333 332 H CA -0.103 56.143 56.048 0.330 0.000 1.499 332 H CB -0.511 29.458 29.762 0.346 0.000 1.609 332 H HN 0.316 nan 8.280 nan 0.000 0.498 333 I N 0.745 121.375 120.570 0.100 0.000 4.887 333 I HA 0.037 4.206 4.170 -0.002 0.000 0.349 333 I C 1.508 177.391 176.117 -0.391 0.000 1.266 333 I CA -0.071 61.074 61.300 -0.258 0.000 1.376 333 I CB 0.233 38.142 38.000 -0.153 0.000 1.556 333 I HN 0.294 nan 8.210 nan 0.000 0.530 334 S N 1.915 117.424 115.700 -0.319 0.000 2.383 334 S HA -0.055 4.414 4.470 -0.002 0.000 0.229 334 S C 1.787 176.270 174.600 -0.194 0.000 1.030 334 S CA 1.418 59.307 58.200 -0.518 0.000 1.002 334 S CB -1.082 61.833 63.200 -0.474 0.000 0.829 334 S HN 0.617 nan 8.310 nan 0.000 0.467 335 G N -0.411 108.358 108.800 -0.052 0.000 3.371 335 G HA2 0.316 4.274 3.960 -0.002 0.000 0.248 335 G HA3 0.316 4.274 3.960 -0.002 0.000 0.248 335 G C 0.508 175.335 174.900 -0.121 0.000 1.161 335 G CA 0.337 45.521 45.100 0.139 0.000 0.796 335 G HN 0.494 nan 8.290 nan 0.000 0.539 336 T N 0.963 115.190 114.554 -0.545 0.000 3.393 336 T HA 0.223 4.572 4.350 -0.002 0.000 0.298 336 T C 1.206 175.752 174.700 -0.257 0.000 1.004 336 T CA 0.242 62.058 62.100 -0.473 0.000 0.956 336 T CB -0.480 67.830 68.868 -0.930 0.000 1.182 336 T HN 0.366 nan 8.240 nan 0.000 0.497 337 T N 0.168 114.616 114.554 -0.176 0.000 2.788 337 T HA 0.139 4.488 4.350 -0.002 0.000 0.333 337 T C 1.709 176.338 174.700 -0.119 0.000 1.090 337 T CA -0.292 61.745 62.100 -0.105 0.000 1.094 337 T CB 0.384 69.224 68.868 -0.046 0.000 0.999 337 T HN 0.219 nan 8.240 nan 0.000 0.549 338 L N 1.021 122.187 121.223 -0.095 0.000 2.131 338 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 338 L C 3.182 179.962 176.870 -0.149 0.000 1.092 338 L CA 1.600 56.362 54.840 -0.130 0.000 0.759 338 L CB -1.271 40.720 42.059 -0.113 0.000 0.903 338 L HN 0.850 nan 8.230 nan 0.000 0.435 339 T N 0.036 114.533 114.554 -0.095 0.000 2.652 339 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 339 T C 2.081 176.727 174.700 -0.090 0.000 1.039 339 T CA 1.510 63.569 62.100 -0.069 0.000 1.153 339 T CB -0.377 68.477 68.868 -0.023 0.000 0.863 339 T HN 0.458 nan 8.240 nan 0.000 0.428 340 A N 1.511 124.277 122.820 -0.089 0.000 1.908 340 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 340 A C 2.312 179.653 177.584 -0.405 0.000 1.181 340 A CA 1.832 53.819 52.037 -0.084 0.000 0.627 340 A CB -0.809 18.213 19.000 0.038 0.000 0.818 340 A HN 0.607 nan 8.150 nan 0.000 0.445 341 Q N -0.620 118.802 119.800 -0.629 0.000 2.077 341 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 341 Q C 2.428 178.004 176.000 -0.706 0.000 0.989 341 Q CA 1.606 56.781 55.803 -1.048 0.000 0.853 341 Q CB -0.477 27.902 28.738 -0.597 0.000 0.907 341 Q HN 0.701 nan 8.270 nan 0.000 0.418 342 A N 1.244 123.835 122.820 -0.382 0.000 1.940 342 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 342 A C 2.027 179.597 177.584 -0.024 0.000 1.176 342 A CA 1.420 53.354 52.037 -0.171 0.000 0.631 342 A CB -0.389 18.629 19.000 0.031 0.000 0.814 342 A HN 0.217 nan 8.150 nan 0.000 0.446 343 R N -1.478 118.993 120.500 -0.049 0.000 2.073 343 R HA -0.115 4.224 4.340 -0.002 0.000 0.229 343 R C 2.207 178.585 176.300 0.129 0.000 1.120 343 R CA 1.739 57.893 56.100 0.090 0.000 0.967 343 R CB -0.518 29.883 30.300 0.168 0.000 0.862 343 R HN 0.865 nan 8.270 nan 0.000 0.436 344 Y N -1.139 119.202 120.300 0.067 0.000 2.457 344 Y HA 0.283 4.831 4.550 -0.003 0.000 0.292 344 Y C 2.016 177.912 175.900 -0.005 0.000 1.125 344 Y CA -0.062 58.057 58.100 0.031 0.000 1.254 344 Y CB -0.741 37.740 38.460 0.035 0.000 1.012 344 Y HN -0.091 nan 8.280 nan 0.000 0.555 345 A N 1.621 124.457 122.820 0.027 0.000 1.902 345 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 345 A C 2.524 180.211 177.584 0.171 0.000 1.181 345 A CA 2.129 54.167 52.037 0.001 0.000 0.623 345 A CB -1.347 17.377 19.000 -0.460 0.000 0.818 345 A HN 0.626 nan 8.150 nan 0.000 0.443 346 A N -0.637 122.337 122.820 0.257 0.000 1.930 346 A HA 0.166 4.485 4.320 -0.002 0.000 0.217 346 A C 2.363 180.026 177.584 0.131 0.000 1.175 346 A CA 1.815 54.001 52.037 0.247 0.000 0.627 346 A CB -1.229 17.908 19.000 0.227 0.000 0.815 346 A HN 0.708 nan 8.150 nan 0.000 0.443 347 G N -1.402 107.463 108.800 0.109 0.000 2.421 347 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.217 347 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.217 347 G C 1.519 176.375 174.900 -0.074 0.000 1.143 347 G CA 1.498 46.600 45.100 0.004 0.000 0.784 347 G HN 0.409 nan 8.290 nan 0.000 0.541 348 T N 0.249 114.799 114.554 -0.006 0.000 2.684 348 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 348 T C 2.343 177.046 174.700 0.004 0.000 1.036 348 T CA 1.419 63.511 62.100 -0.014 0.000 1.148 348 T CB -0.109 68.786 68.868 0.046 0.000 0.863 348 T HN 0.332 nan 8.240 nan 0.000 0.436 349 R N 0.894 121.411 120.500 0.030 0.000 2.081 349 R HA -0.102 4.236 4.340 -0.002 0.000 0.235 349 R C 2.458 178.717 176.300 -0.067 0.000 1.131 349 R CA 1.771 57.849 56.100 -0.038 0.000 0.960 349 R CB -0.207 30.048 30.300 -0.075 0.000 0.856 349 R HN 0.516 nan 8.270 nan 0.000 0.436 350 E N 0.457 120.652 120.200 -0.009 0.000 2.070 350 E HA -0.239 4.110 4.350 -0.002 0.000 0.197 350 E C 1.932 178.575 176.600 0.071 0.000 1.004 350 E CA 1.854 58.280 56.400 0.043 0.000 0.805 350 E CB -0.153 29.622 29.700 0.126 0.000 0.744 350 E HN 0.473 nan 8.360 nan 0.000 0.451 351 I N 0.682 121.279 120.570 0.045 0.000 2.286 351 I HA -0.282 3.886 4.170 -0.002 0.000 0.248 351 I C 2.391 178.525 176.117 0.029 0.000 1.115 351 I CA 0.813 62.145 61.300 0.054 0.000 1.392 351 I CB -0.141 37.835 38.000 -0.040 0.000 1.065 351 I HN 0.192 nan 8.210 nan 0.000 0.418 352 L N 0.111 121.332 121.223 -0.004 0.000 2.109 352 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 352 L C 2.457 179.410 176.870 0.139 0.000 1.086 352 L CA 1.276 56.089 54.840 -0.045 0.000 0.760 352 L CB -0.576 41.578 42.059 0.158 0.000 0.910 352 L HN 0.204 nan 8.230 nan 0.000 0.437 353 E N -0.397 119.918 120.200 0.192 0.000 2.038 353 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 353 E C 2.344 179.066 176.600 0.203 0.000 1.000 353 E CA 1.807 58.360 56.400 0.254 0.000 0.803 353 E CB -0.294 29.460 29.700 0.089 0.000 0.750 353 E HN 0.520 nan 8.360 nan 0.000 0.448 354 C N 0.481 119.865 119.300 0.139 0.000 2.413 354 C HA -0.161 4.297 4.460 -0.002 0.000 0.276 354 C C 2.432 177.486 174.990 0.106 0.000 1.236 354 C CA 0.482 59.572 59.018 0.120 0.000 1.735 354 C CB -1.027 26.787 27.740 0.124 0.000 2.031 354 C HN 0.416 nan 8.230 nan 0.000 0.474 355 F N 0.836 120.742 119.950 -0.074 0.000 2.095 355 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 355 F C 1.952 177.692 175.800 -0.099 0.000 1.104 355 F CA 1.831 59.728 58.000 -0.170 0.000 1.232 355 F CB -0.420 38.347 39.000 -0.387 0.000 0.987 355 F HN 0.147 nan 8.300 nan 0.000 0.475 356 F N 0.591 120.658 119.950 0.194 0.000 2.293 356 F HA -0.003 4.523 4.527 -0.002 0.000 0.297 356 F C 2.185 178.020 175.800 0.058 0.000 1.089 356 F CA 1.076 59.145 58.000 0.116 0.000 1.377 356 F CB -0.922 38.206 39.000 0.213 0.000 1.051 356 F HN 0.054 nan 8.300 nan 0.000 0.511 357 E N -0.675 119.666 120.200 0.236 0.000 2.489 357 E HA 0.192 4.541 4.350 -0.002 0.000 0.193 357 E C 1.584 178.225 176.600 0.068 0.000 1.057 357 E CA 0.453 56.947 56.400 0.156 0.000 0.866 357 E CB -0.099 29.696 29.700 0.160 0.000 0.916 357 E HN 0.337 nan 8.360 nan 0.000 0.500 358 G N 2.168 110.973 108.800 0.009 0.000 2.176 358 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.252 358 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.252 358 G C 0.032 174.929 174.900 -0.005 0.000 1.024 358 G CA 0.188 45.266 45.100 -0.038 0.000 0.755 358 G HN 0.133 nan 8.290 nan 0.000 0.507 359 R N 0.227 120.740 120.500 0.022 0.000 2.528 359 R HA 0.521 4.860 4.340 -0.002 0.000 0.271 359 R C -2.208 174.113 176.300 0.035 0.000 1.056 359 R CA -1.746 54.374 56.100 0.033 0.000 1.117 359 R CB 0.705 31.036 30.300 0.052 0.000 1.085 359 R HN 0.101 nan 8.270 nan 0.000 0.530 360 P HA 0.072 nan 4.420 nan 0.000 0.272 360 P C -0.629 176.712 177.300 0.067 0.000 1.223 360 P CA 0.087 63.213 63.100 0.043 0.000 0.784 360 P CB 0.553 32.271 31.700 0.029 0.000 0.923 361 I N 2.250 122.874 120.570 0.089 0.000 2.385 361 I HA 0.251 4.420 4.170 -0.002 0.000 0.294 361 I C 1.048 177.214 176.117 0.083 0.000 0.988 361 I CA -0.866 60.516 61.300 0.136 0.000 1.265 361 I CB 0.793 38.901 38.000 0.180 0.000 1.388 361 I HN 0.206 nan 8.210 nan 0.000 0.480 362 R N 4.460 124.973 120.500 0.022 0.000 2.505 362 R HA -0.112 4.226 4.340 -0.002 0.000 0.274 362 R C 0.404 176.645 176.300 -0.098 0.000 0.955 362 R CA 0.023 56.020 56.100 -0.172 0.000 1.109 362 R CB 0.257 30.158 30.300 -0.665 0.000 0.890 362 R HN 0.603 nan 8.270 nan 0.000 0.415 363 D N 2.810 123.166 120.400 -0.073 0.000 2.123 363 D HA -0.200 4.439 4.640 -0.002 0.000 0.196 363 D C 1.757 178.044 176.300 -0.022 0.000 0.992 363 D CA 1.618 55.603 54.000 -0.024 0.000 0.833 363 D CB 0.029 40.819 40.800 -0.017 0.000 0.954 363 D HN 0.659 nan 8.370 nan 0.000 0.455 364 E N 0.591 120.736 120.200 -0.091 0.000 2.204 364 E HA -0.208 4.140 4.350 -0.002 0.000 0.195 364 E C 1.615 178.276 176.600 0.101 0.000 0.990 364 E CA 0.841 57.224 56.400 -0.027 0.000 0.821 364 E CB -0.595 29.078 29.700 -0.044 0.000 0.750 364 E HN 0.371 nan 8.360 nan 0.000 0.477 365 Y N 1.077 121.411 120.300 0.057 0.000 2.457 365 Y HA 0.215 4.764 4.550 -0.002 0.000 0.292 365 Y C 1.411 177.329 175.900 0.031 0.000 1.125 365 Y CA -0.173 57.956 58.100 0.047 0.000 1.254 365 Y CB -0.281 38.209 38.460 0.051 0.000 1.012 365 Y HN -0.079 nan 8.280 nan 0.000 0.555 366 L N 0.421 121.751 121.223 0.178 0.000 2.331 366 L HA 0.150 4.489 4.340 -0.002 0.000 0.278 366 L C 0.886 177.803 176.870 0.078 0.000 1.106 366 L CA 0.060 54.967 54.840 0.111 0.000 0.824 366 L CB 1.169 43.279 42.059 0.086 0.000 1.142 366 L HN 0.039 nan 8.230 nan 0.000 0.443 367 I N 2.399 123.002 120.570 0.056 0.000 3.445 367 I HA 0.111 4.279 4.170 -0.002 0.000 0.288 367 I C -0.179 175.955 176.117 0.029 0.000 1.198 367 I CA 0.419 61.742 61.300 0.038 0.000 1.417 367 I CB 0.953 38.966 38.000 0.022 0.000 1.205 367 I HN 0.243 nan 8.210 nan 0.000 0.448 368 V N 1.485 121.415 119.914 0.028 0.000 2.668 368 V HA 0.072 4.190 4.120 -0.002 0.000 0.304 368 V C 0.209 176.326 176.094 0.038 0.000 1.071 368 V CA -0.686 61.629 62.300 0.026 0.000 0.894 368 V CB 1.888 33.719 31.823 0.014 0.000 1.008 368 V HN 0.225 nan 8.190 nan 0.000 0.425 369 Q N 4.597 124.423 119.800 0.042 0.000 2.014 369 Q HA 0.104 4.442 4.340 -0.002 0.000 0.207 369 Q C 1.366 177.408 176.000 0.070 0.000 0.993 369 Q CA 1.691 57.527 55.803 0.054 0.000 0.850 369 Q CB -0.620 28.144 28.738 0.044 0.000 0.916 369 Q HN 1.511 nan 8.270 nan 0.000 0.417 370 G N -0.035 108.803 108.800 0.062 0.000 2.547 370 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.271 370 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.271 370 G C 0.513 175.461 174.900 0.080 0.000 1.209 370 G CA 0.086 45.234 45.100 0.079 0.000 0.959 370 G HN 1.070 nan 8.290 nan 0.000 0.563 371 G N 0.311 109.174 108.800 0.106 0.000 3.523 371 G HA2 0.700 4.658 3.960 -0.002 0.000 0.270 371 G HA3 0.700 4.658 3.960 -0.002 0.000 0.270 371 G C 0.541 175.470 174.900 0.049 0.000 1.134 371 G CA 1.333 46.473 45.100 0.068 0.000 0.825 371 G HN 1.738 nan 8.290 nan 0.000 0.534 372 A N 0.295 123.176 122.820 0.102 0.000 2.287 372 A HA 0.715 5.033 4.320 -0.002 0.000 0.273 372 A C 0.101 177.712 177.584 0.045 0.000 1.091 372 A CA -0.379 51.709 52.037 0.084 0.000 0.817 372 A CB 0.738 19.865 19.000 0.211 0.000 1.069 372 A HN 0.156 nan 8.150 nan 0.000 0.492 373 L N 0.196 121.435 121.223 0.028 0.000 2.421 373 L HA 0.648 4.987 4.340 -0.002 0.000 0.263 373 L C 0.796 177.693 176.870 0.045 0.000 1.122 373 L CA 0.234 55.090 54.840 0.027 0.000 0.804 373 L CB 0.761 42.828 42.059 0.012 0.000 1.150 373 L HN 0.896 nan 8.230 nan 0.000 0.457 374 A N 0.000 122.841 122.820 0.035 0.000 2.254 374 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 374 A CA 0.000 52.057 52.037 0.034 0.000 0.836 374 A CB 0.000 19.019 19.000 0.032 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486